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
CHEMBL373821		IC50	=	1.3	nM	334.46	O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1	Homo sapiens	CHEMBL908720	cell-based format
CHEMBL218748		IC50	=	2.2	nM	334.46	O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1	Homo sapiens	CHEMBL908720	cell-based format
CHEMBL435923		IC50	=	4.0	nM	387.53	O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1	Homo sapiens	CHEMBL908720	cell-based format
CHEMBL275067		IC50	=	5.1	nM	587.72	CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CC1	Homo sapiens	CHEMBL716493	single protein format
CHEMBL276012		IC50	=	5.5	nM	546.67	CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](O)Cc2c[nH]cn2)CC1	Homo sapiens	CHEMBL716493	single protein format
CHEMBL276301		IC50	=	18.0	nM	530.67	CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2c[nH]cn2)CC1	Homo sapiens	CHEMBL716493	single protein format
CHEMBL446941		IC50	=	32.0	nM	545.68	CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1	Homo sapiens	CHEMBL716493	single protein format
CHEMBL14642		IC50	=	120.0	nM	559.71	CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1	Homo sapiens	CHEMBL716493	single protein format
CHEMBL1209253		IC50	=	1000.0	nM	596.83	CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O	Homo sapiens	CHEMBL1212689	cell-based format
CHEMBL183434		Ki	=	27.0	nM	532.09	NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	Homo sapiens	CHEMBL829732	cell-based format
CHEMBL206033		Ki	=	30.0	nM	582.75	N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1	Homo sapiens	CHEMBL866556	single protein format
CHEMBL213956		Ki	=	40.0	nM	584.76	N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1	Homo sapiens	CHEMBL853374	cell-based format
CHEMBL375440		Ki	=	55.0	nM	570.74	N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	Homo sapiens	CHEMBL853374	cell-based format
CHEMBL443396		Ki	=	63.0	nM	574.66	CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/NC(=N)N)C1=O	Homo sapiens	CHEMBL1027396	cell-based format
CHEMBL380437		Ki	=	71.0	nM	567.78	N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1	Homo sapiens	CHEMBL866556	single protein format
CHEMBL209622		Ki	=	103.0	nM	587.73	NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N	Homo sapiens	CHEMBL853374	cell-based format
CHEMBL210011		Ki	=	125.0	nM	584.76	N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1	Homo sapiens	CHEMBL853374	cell-based format
CHEMBL452710		Ki	=	271.0	nM	589.71	CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC	Homo sapiens	CHEMBL1027396	cell-based format
CHEMBL213752		Ki	=	340.0	nM	584.76	N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1	Homo sapiens	CHEMBL853374	cell-based format
CHEMBL184432		Ki	=	360.0	nM	530.54	C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1	Homo sapiens	CHEMBL827181	single protein format