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P00813 | ADA_HUMAN | Adenosine deaminase (ADA)

3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // A_deaminase ]

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[ 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
CHEMBL1651378 OBDepict OH H O H OH H N N N N H OH Ki = 0.0025 nM 266.26 OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)C[C@@H]1O Homo sapiens CHEMBL1655235 single protein format
CHEMBL2112110 OBDepict OH H O H OH H N N N H OH Ki = 0.0025 nM 267.29 OC[C@@H]1O[C@H](n2cnc3c2N=CCC[C@H]3O)C[C@H]1O Homo sapiens CHEMBL646136 single protein format
CHEMBL1651377 OBDepict OH H O H OH H N H HO N N N H OH Ki = 0.01 nM 282.26 OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)[C@H](O)[C@@H]1O Homo sapiens CHEMBL1655235 single protein format
CHEMBL604966 OBDepict OH H O H HO N H HO N N H OH Ki = 0.01 nM 283.28 OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]1O Homo sapiens CHEMBL646136 single protein format
CHEMBL1651379 OBDepict CH 3 OH H N N N NH 2 N Ki = 0.053 nM 291.4 CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1 Homo sapiens CHEMBL1655235 single protein format
CHEMBL1580 OBDepict OH H O H OH H N N N HN H OH Ki = 0.1 nM 268.27 OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O Homo sapiens CHEMBL873052 single protein format
CHEMBL284483 OBDepict OH H O H OH H N H HO N N HN H OH Ki = 0.1 nM 284.27 OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O Homo sapiens CHEMBL873052 single protein format
CHEMBL296435 OBDepict CH 3 N H HO H 3 C H N N N NH 2 Ki = 2.0 nM 277.37 CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21 Homo sapiens CHEMBL873052 single protein format
CHEMBL340297 OBDepict HO N H N O NH 2 N CH 3 O Cl Ki = 4.9 nM 481.0 Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21 Homo sapiens CHEMBL646140 single protein format
CHEMBL18496 OBDepict H 3 C OH N N N NH 2 CH 3 Ki = 6.3 nM 276.38 CCCCCCC(C(C)O)n1cnc2c(N)nccc21 Homo sapiens CHEMBL646138 single protein format
CHEMBL340297 OBDepict HO N H N O NH 2 N CH 3 O Cl IC50 = 6.7 nM 481.0 Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21 Homo sapiens CHEMBL828409 single protein format
CHEMBL125386 OBDepict OH N H N N O H 2 N NH NH O Ki = 7.5 nM 446.51 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL93280 OBDepict OH N H N N O H 2 N NH O N N H 3 C Ki = 7.7 nM 499.58 Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21 Homo sapiens CHEMBL640462 single protein format
CHEMBL359803 OBDepict Cl N O N H HO CH 3 H N O NH 2 IC50 = 8.6 nM 424.89 C[C@H](O)[C@@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL828409 single protein format
CHEMBL436332 OBDepict Cl O N N H HO CH 3 H N O NH 2 IC50 = 8.7 nM 424.89 C[C@H](O)[C@@H](CCc1cccc2oc(-c3ccc(Cl)cc3)nc12)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL828409 single protein format
CHEMBL92404 OBDepict NH 2 O N N H OH H 3 C H O Ki = 9.8 nM 339.39 C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL646137 single protein format
CHEMBL121939 OBDepict HO N H N N O NH 2 HN O Ki = 11.0 nM 473.58 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL93560 OBDepict H 2 N O N N H HO CH 3 H Ki = 11.0 nM 323.4 C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL646137 single protein format
CHEMBL123620 OBDepict OH N H N N O H 2 N O Ki = 12.0 nM 446.55 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL340557 OBDepict OH N H N N O H 2 N O Cl Ki = 13.0 nM 466.97 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL328139 OBDepict NH 2 O N N H OH CH 3 H Cl Cl Ki = 13.0 nM 342.23 C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL646137 single protein format
CHEMBL125038 OBDepict H 3 C O N H 3 C N H OH N O NH 2 Ki = 13.0 nM 412.53 CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C Homo sapiens CHEMBL646140 single protein format
CHEMBL328139 OBDepict NH 2 O N N H OH CH 3 H Cl Cl IC50 = 15.0 nM 342.23 C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL828409 single protein format
CHEMBL93560 OBDepict H 2 N O N N H HO CH 3 H IC50 = 16.0 nM 323.4 C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1 Homo sapiens CHEMBL828409 single protein format
CHEMBL340086 OBDepict OH N H N N O H 2 N NH O N Ki = 17.0 nM 446.51 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL332298 OBDepict OH N H N N O H 2 N O Ki = 17.0 nM 432.52 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL334197 OBDepict CH 3 HN O N N H HO N O H 2 N Ki = 24.0 nM 411.51 CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1 Homo sapiens CHEMBL646140 single protein format
CHEMBL334172 OBDepict HO N H N O NH 2 N CH 3 O Ki = 26.0 nM 446.55 Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21 Homo sapiens CHEMBL646140 single protein format
CHEMBL338076 OBDepict OH N H N N O H 2 N NH O Ki = 30.0 nM 445.52 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL124728 OBDepict HO N H N N O NH 2 N H O CH 3 Ki = 34.0 nM 473.58 Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1 Homo sapiens CHEMBL646140 single protein format
CHEMBL121714 OBDepict OH N H N N O H 2 N N H O H 3 C Ki = 38.0 nM 459.55 Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1 Homo sapiens CHEMBL646140 single protein format
CHEMBL1651380 OBDepict OH H O H OH H N H HO N N N N Ki = 40.0 nM 253.22 OC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL1655235 single protein format
CHEMBL333809 OBDepict CH 3 O N N H OH N O NH 2 Ki = 55.0 nM 398.51 CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1 Homo sapiens CHEMBL646140 single protein format
CHEMBL125208 OBDepict OH N H N N O H 2 N N H O O H 3 C Ki = 57.0 nM 475.55 COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1 Homo sapiens CHEMBL646140 single protein format
CHEMBL1555103 OBDepict CH 3 N H HO H 3 C H N N N NH 2 Ki = 80.0 nM 277.37 CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21 Homo sapiens CHEMBL873052 single protein format
CHEMBL420174 OBDepict HO N H N N O NH 2 HN O Ki = 91.0 nM 487.6 NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCCc4ccccc4)cc32)cn1 Homo sapiens CHEMBL646140 single protein format
CHEMBL115824 OBDepict HO H O H HO H N H HO N N NH 2 Ki = 100.0 nM 266.26 Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Homo sapiens CHEMBL1655235 single protein format
CHEMBL18838 OBDepict CH 3 N OH CH 3 N N NH 2 Ki = 120.0 nM 276.38 CCCCCCC(C(C)O)n1cnc2c(N)ccnc21 Homo sapiens CHEMBL646138 single protein format
CHEMBL2114367 OBDepict CH 3 N H HO H 3 C H N N N NH 2 Ki = 122.0 nM 277.37 CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21 Homo sapiens CHEMBL873052 single protein format
CHEMBL125275 OBDepict CH 3 O N N H OH N O NH 2 Ki = 240.0 nM 370.45 CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1 Homo sapiens CHEMBL646140 single protein format
CHEMBL50378 OBDepict CH 3 N H HO H 3 C H N N N NH 2 Ki = 500.0 nM 277.37 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21 Homo sapiens CHEMBL873052 single protein format
CHEMBL327830 OBDepict OH N N O H 2 N IC50 = 570.0 nM 309.37 NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1 Homo sapiens CHEMBL828409 single protein format
CHEMBL327830 OBDepict OH N N O H 2 N Ki = 680.0 nM 309.37 NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1 Homo sapiens CHEMBL640462 single protein format
CHEMBL93647 OBDepict NH 2 N H 2 N S N S N H N N H IC50 = 700.0 nM 369.48 NC(N)=Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1 Homo sapiens CHEMBL828409 single protein format