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P17538 | CTRB1_HUMAN | Chymotrypsinogen B (CTRB1)

3D structures mapped by conservation among orthologs



[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL335675 OBDepict CH 3 HN H 3 C H 3 C O O O H 3 C H 3 C N H O CH 3 O IC50 = 5.3 nM 536.71 CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL307448 OBDepict I O O Ki = 5.3 nM 314.12 O=C1CC(c2ccccc2)C/C(=CI)O1 Homo sapiens CHEMBL819192 single protein format
CHEMBL436591 OBDepict H 3 C HN O CH 3 CH 3 O O O H 3 C CH 3 HN O CH 3 IC50 = 12.0 nM 564.77 CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC Homo sapiens CHEMBL818539 single protein format
CHEMBL2409452 OBDepict H 3 C O O N N O + N O _ O H 3 C IC50 = 15.0 nM 339.31 COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL132171 OBDepict CH 3 O O N H O CH 3 H N H O CH 3 H N O H NH O H O F F F Ki = 17.0 nM 570.57 COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F Homo sapiens CHEMBL819190 single protein format
CHEMBL2409457 OBDepict H 3 C O O N N O + N O _ O O H 3 C IC50 = 21.0 nM 369.33 CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL2409451 OBDepict H 3 C O O N N O + N O _ O IC50 = 31.0 nM 325.28 COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL424453 OBDepict H 3 C N H H 3 C H 3 C O O O CH 3 H 3 C NH O CH 3 O IC50 = 31.0 nM 564.77 CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL2409445 OBDepict H 3 C O O N N O + N O _ O H 3 C IC50 = 38.0 nM 339.31 COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL2409456 OBDepict H 3 C O O N N O + N O _ O H 3 C IC50 = 40.0 nM 353.33 CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL135080 OBDepict CH 3 HN H 3 C H 3 C O O O H 3 C H 3 C N H O CH 3 O IC50 = 44.0 nM 592.82 CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL2409458 OBDepict H 3 C O O N N O + N O _ O S IC50 = 46.0 nM 345.34 CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL131704 OBDepict CH 3 HN CH 3 H 3 C O O O CH 3 CH 3 HN O CH 3 O IC50 = 49.0 nM 508.66 CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL294771 OBDepict CH 3 N CH 3 CH 3 N O O N H H 3 C H IC50 = 65.0 nM 323.4 Cc1c(N(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12 Homo sapiens CHEMBL656928 single protein format
CHEMBL2409450 OBDepict N N N O H 3 C IC50 = 66.0 nM 261.28 Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1 Homo sapiens CHEMBL2412036 single protein format
CHEMBL134068 OBDepict CH 3 NH H 3 C H 3 C O O O CH 3 H 3 C HN CH 3 O O IC50 = 72.0 nM 480.61 CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL130006 OBDepict H 3 C O O O N H H O H N O NH H 3 C H O N H H 3 C H O O O CH 3 Ki = 79.0 nM 560.6 COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC Homo sapiens CHEMBL819190 single protein format
CHEMBL65148 OBDepict CH 3 N O O N H CH 3 H IC50 = 88.0 nM 280.33 Cc1cccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12 Homo sapiens CHEMBL656928 single protein format
CHEMBL134268 OBDepict O O CH 3 H 3 C NH O O H 3 C H 3 C N H O IC50 = 140.0 nM 424.5 CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1 Homo sapiens CHEMBL818539 single protein format
CHEMBL2409571 OBDepict CH 3 O O N N O NH O CH 3 CH 3 IC50 = 140.0 nM 379.42 CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL65589 OBDepict Br N H H 3 C H N O O CH 3 IC50 = 140.0 nM 359.22 Cc1cccc2nc(N[C@H](C)c3ccc(Br)cc3)oc(=O)c12 Homo sapiens CHEMBL656928 single protein format
CHEMBL2409570 OBDepict H 3 C O O N N O HN O CH 3 H 3 C IC50 = 170.0 nM 365.39 CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL67023 OBDepict CH 3 N O O N H CH 3 H IC50 = 180.0 nM 280.33 Cc1cccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c12 Homo sapiens CHEMBL656928 single protein format
CHEMBL60695 OBDepict O HN B H F F Ki = 270.0 nM 273.09 O=C(N[C@@H](Cc1ccccc1)B(F)F)c1ccccc1 Homo sapiens CHEMBL819193 single protein format
CHEMBL58683 OBDepict F B F N H H O NH 2 H 3 C Ki = 290.0 nM 240.06 CC(N)C(=O)N[C@@H](Cc1ccccc1)B(F)F Homo sapiens CHEMBL819193 single protein format
CHEMBL325041 OBDepict H 3 C CH 3 B NH H OH OH O N H H O N N Ki = 320.0 nM 384.25 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O Homo sapiens CHEMBL662080 single protein format
CHEMBL56732 OBDepict HO B OH N H H O NH 2 H 3 C Ki = 320.0 nM 236.08 CC(N)C(=O)N[C@@H](Cc1ccccc1)B(O)O Homo sapiens CHEMBL819193 single protein format
CHEMBL293513 OBDepict O HN B H HO OH Ki = 360.0 nM 269.11 O=C(N[C@@H](Cc1ccccc1)B(O)O)c1ccccc1 Homo sapiens CHEMBL819193 single protein format
CHEMBL2409575 OBDepict H 3 C O O N N O N H O H 3 C IC50 = 370.0 nM 391.43 CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CC3)cc12 Homo sapiens CHEMBL2412036 single protein format
CHEMBL213352 OBDepict H 3 C O N N N O N O H 2 N F N Ki = 530.0 nM 538.58 COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1 Homo sapiens CHEMBL864741 single protein format
CHEMBL386463 OBDepict CH 3 N N N H 3 C N O O H 2 N N N H HO Ki = 580.0 nM 547.62 Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3)c(C)nc12 Homo sapiens CHEMBL855835 single protein format
CHEMBL57262 OBDepict F B F N H O Ki = 650.0 nM 273.09 O=C(NC(Cc1ccccc1)B(F)F)c1ccccc1 Homo sapiens CHEMBL819193 single protein format
CHEMBL292664 OBDepict OH B HO N H O Ki = 650.0 nM 269.11 O=C(NC(Cc1ccccc1)B(O)O)c1ccccc1 Homo sapiens CHEMBL819193 single protein format
CHEMBL35762 OBDepict H 3 C CH 3 NH H S O N H H N CH 3 CH 3 H 3 C O O O N H O CH 3 CH 3 CH 3 IC50 = 800.0 nM 548.75 CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C Homo sapiens CHEMBL821129 single protein format
CHEMBL131794 OBDepict CH 3 NH H 3 C CH 3 O O O H 3 C CH 3 HN O CH 3 CH 3 O H 3 C IC50 = 810.0 nM 496.73 CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC Homo sapiens CHEMBL818539 single protein format
CHEMBL213865 OBDepict CH 3 N H 3 C N H 3 C N O N N CH 3 O NH 2 N Ki = 960.0 nM 505.58 Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12 Homo sapiens CHEMBL855835 single protein format