3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL157138		IC50	=	0.173	nM	338.46	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL1403281		IC50	=	0.589	nM	575.71	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL726		IC50	=	0.594	nM	437.53	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL244562		IC50	=	1.0	nM	497.43	O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1	Homo sapiens	CHEMBL3705176	cell-based format
CHEMBL244990		IC50	=	1.0	nM	499.44	O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1	Homo sapiens	CHEMBL3705176	cell-based format
CHEMBL244774		IC50	=	1.2	nM	497.43	O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1	Homo sapiens	CHEMBL3705176	cell-based format
CHEMBL194837		IC50	=	1.3	nM	448.35	Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12	Homo sapiens	CHEMBL881882	single protein format
CHEMBL3885419		IC50	=	1.6	nM	361.53	CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	Homo sapiens	CHEMBL3876355	cell-based format
CHEMBL8514		IC50	=	1.6	nM	361.53	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	Homo sapiens	CHEMBL3779714	cell-based format
CHEMBL3322995		IC50	=	1.8	nM	445.49	O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1	Homo sapiens	CHEMBL3372143	cell-based format
CHEMBL1108		IC50	=	2.765	nM	379.44	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL1385840		IC50	=	2.86	nM	561.68	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL3322993		IC50	=	3.0	nM	407.52	COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1	Homo sapiens	CHEMBL3379903	cell-based format
CHEMBL242218		IC50	=	3.9	nM	471.6	COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1	Homo sapiens	CHEMBL3705176	cell-based format
CHEMBL442		IC50	=	4.311	nM	581.67	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL1909072		IC50	=	4.671	nM	401.96	NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL1732		IC50	=	5.336	nM	583.69	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL531		IC50	=	5.393	nM	314.5	CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	Homo sapiens	CHEMBL1909141	cell membrane format
CHEMBL242434		IC50	=	5.4	nM	541.48	CC(=O)OC(CCNC(=O)c1ccc(-c2ccccn2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1	Homo sapiens	CHEMBL3705176	cell-based format
CHEMBL3323012		IC50	=	5.6	nM	502.59	CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1	Homo sapiens	CHEMBL3372143	cell-based format