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Q96P20 | NLRP3_HUMAN | "NACHT, LRR and PYD domains-containing protein 3" (NLRP3)

3D structures mapped by conservation among orthologs

[ Domain: "DEATH domain" // PYRIN ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL4204644 OBDepict O NH HN S O O O HO D D D D D D IC50 = 5.0 nM 410.52 [2H]C([2H])([2H])C(O)(c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1)C([2H])([2H])[2H] Homo sapiens CHEMBL4187544 single protein format
CHEMBL4644835 OBDepict N N S N H O N H O F CH 3 IC50 = 5.3 nM 412.49 Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1F Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4209503 OBDepict O HN N H S O O O HO H 3 C CH 3 D D D D IC50 = 6.0 nM 408.51 [2H]C1([2H])CCc2cc3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c21)C([2H])([2H])CC3 Homo sapiens CHEMBL4187544 single protein format
CHEMBL4212407 OBDepict O HN N H S O O O HO H 3 C CH 3 D D IC50 = 6.0 nM 406.5 [2H]C1([2H])CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC1 Homo sapiens CHEMBL4187544 single protein format
CHEMBL4647321 OBDepict N N S N H O N H O CH 3 IC50 = 6.8 nM 394.5 Cc1ccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4216836 OBDepict O HN N H S O O O HO H 3 C CH 3 D D D D IC50 = 7.0 nM 408.51 [2H]C1([2H])CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC1([2H])[2H] Homo sapiens CHEMBL4187544 single protein format
CHEMBL3183703 OBDepict O HN N H S O O O OH H 3 C H 3 C IC50 = 8.0 nM 404.49 CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1 Homo sapiens CHEMBL4187545 single protein format
CHEMBL4641961 OBDepict N N S N H O N H O N IC50 = 11.7 nM 405.48 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(C#N)c1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4642066 OBDepict O N H N H S O O CH 3 IC50 = 15.0 nM 370.47 Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4647621 OBDepict N N S N H O N H O IC50 = 21.0 nM 380.47 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4649141 OBDepict N N S N H O N N H O IC50 = 23.0 nM 381.46 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccn1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4790034 OBDepict H 3 C O O N H H N N H O N IC50 = 30.0 nM 394.48 CCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2 Homo sapiens CHEMBL4702271 cell-based format
CHEMBL4750616 OBDepict O _ N N H S O O O OH H 3 C H 3 C + Na IC50 = 30.0 nM 426.47 CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.[Na+] Homo sapiens CHEMBL4702271 cell-based format
CHEMBL4752523 OBDepict O N H N H S O O N S IC50 = 33.0 nM 389.5 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nccs1 Homo sapiens CHEMBL4671763 cell-based format
CHEMBL4643205 OBDepict N N S N H O N H O N IC50 = 34.0 nM 405.48 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4640151 OBDepict O N H N H S O O IC50 = 35.0 nM 356.45 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccccc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4780624 OBDepict H 3 C O O N H H N N N H O IC50 = 36.0 nM 394.48 CCOC(=O)[C@@H](Cc1ncccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2 Homo sapiens CHEMBL4702271 cell-based format
CHEMBL4636825 OBDepict N N S N H O N N H O IC50 = 36.3 nM 381.46 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4758640 OBDepict O N H N H S O O S IC50 = 70.0 nM 388.51 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1cccs1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4539790 OBDepict CH 3 O NH 2 + O N H _ B Cl Cl Cl IC50 = 74.0 nM 409.51 CC(=O)C1=C(C(Cl)(Cl)Cl)N[B-](c2ccccc2)(c2ccccc2)[O+]=C1N Homo sapiens CHEMBL4324155 assay format
CHEMBL4759516 OBDepict O HN N H S O O S N H 3 C IC50 = 76.0 nM 403.53 Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4791679 OBDepict H 3 C S O O N S S NH O O NH O IC50 = 79.0 nM 495.65 CCS(=O)(=O)Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4745667 OBDepict CH 3 S N S S N H O O N H O IC50 = 93.0 nM 463.65 CCSCc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4756798 OBDepict O N H N H S O O S IC50 = 96.0 nM 388.51 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1ccsc1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4861331 OBDepict O N H S O O H 3 C CH 3 F N N F N O H 3 C H 3 C IC50 <= 100.0 nM 490.53 CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4866852 OBDepict O N H S O O CH 3 H 3 C N N F N O CH 3 CH 3 IC50 <= 100.0 nM 472.54 CC(C)c1cc(F)cc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4859990 OBDepict O N H S O O H 3 C CH 3 F N N F N O H 3 C H 3 C IC50 <= 100.0 nM 490.53 CC(C)c1c(F)c(F)cc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4646271 OBDepict N N S N H O N H O N IC50 = 110.0 nM 381.46 N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1 Homo sapiens CHEMBL4605569 cell-based format
CHEMBL4756693 OBDepict O N H N H S O O S N IC50 = 126.0 nM 389.5 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1cncs1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4742825 OBDepict O HN N H S O O S N OH H 3 C H 3 C IC50 = 142.0 nM 447.58 CC(C)(O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4778322 OBDepict O N H N H S O O N IC50 = 164.0 nM 383.47 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1ccncc1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4792478 OBDepict O HN N H S O O O OH H 3 C H 3 C IC50 = 208.0 nM 430.53 CC(C)(O)c1coc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL3781001 OBDepict O HN N H S O O OH H 3 C H 3 C CH 3 H 3 C CH 3 Cl IC50 = 210.0 nM 438.98 CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1 Homo sapiens CHEMBL3784288 cell-based format
CHEMBL3904593 OBDepict O HN N H S O O O OH H 3 C H 3 C HO IC50 = 232.0 nM 420.49 CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2C(O)CC4)CCC3)c1 Homo sapiens CHEMBL3864034 single protein format
CHEMBL4778164 OBDepict CH 3 + S _ O N S S N H O O N H O IC50 = 243.0 nM 479.65 CC[S+]([O-])Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL3781583 OBDepict O HN N H S O O OH H 3 C H 3 C H 3 C CH 3 H 3 C CH 3 Cl IC50 = 260.0 nM 453.0 CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)(C)O)c1 Homo sapiens CHEMBL3784288 cell-based format
CHEMBL4751187 OBDepict O N H N H S O O N S CH 3 IC50 = 294.0 nM 403.53 Cc1c2c(c(NC(=O)NS(=O)(=O)/C=C/c3nccs3)c3c1CCC3)CCC2 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4753623 OBDepict HO N S S HN O O HN O IC50 = 306.0 nM 419.53 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc(CO)cs1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4758006 OBDepict O HN N H S O O S N N O CH 3 H 3 C IC50 = 344.0 nM 460.58 CN(C)C(=O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4795321 OBDepict O N H N H S O O N S IC50 = 369.0 nM 389.5 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1cscn1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4741204 OBDepict O _ N N H S O O O + K IC50 = 450.0 nM 384.5 O=C([N-]S(=O)(=O)c1ccco1)Nc1c2c(cc3c1CCC3)CCC2.[K+] Homo sapiens CHEMBL4702271 cell-based format
CHEMBL4854135 OBDepict O N H S O O N H 3 C CH 3 N F N O H 3 C H 3 C IC50 <= 500.0 nM 472.54 CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4849674 OBDepict O N H S O O H 3 C CH 3 N N N O H 3 C H 3 C IC50 <= 500.0 nM 454.55 CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4874656 OBDepict CH 3 O N N S O O N H CH 3 CH 3 O O N CH 3 H 3 C IC50 <= 500.0 nM 484.58 COc1cn2nc1S(=O)(=O)NC(=O)Cc1c(cccc1C(C)C)-c1ccnc(c1)OCC2(C)C Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4862114 OBDepict O N H S O O N H 3 C CH 3 F N F F N O H 3 C H 3 C IC50 <= 500.0 nM 508.52 CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1nn(cc1F)C(C)(C)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4744515 OBDepict O N H N H S O O N IC50 = 1000.0 nM 383.47 O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1ccccn1 Homo sapiens CHEMBL4671767 cell-based format
CHEMBL4850095 OBDepict O N H S O O H 3 C CH 3 N N N O IC50 <= 1000.0 nM 452.54 CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C1(CC1)COc1cc-2ccn1 Homo sapiens CHEMBL4827631 tissue-based format
CHEMBL4740148 OBDepict H 3 C N H O O O H H N H O O + N S H 3 C H 3 C _ O O O IC50 = 1000.0 nM 547.63 C/C1=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1 Homo sapiens CHEMBL4727731 cell-based format