3D structures mapped by conservation among orthologs

[ Domain: "P-loop containing nucleoside triphosphate hydrolases" // Kinesin ]

 PyMOL session

[ 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
CHEMBL4239814		IC50	=	0.2	nM	381.5	CC(=O)C1=NN(c2cc(C)ccc2F)C[C@]1(CCCN(C)C)c1ccccc1	Homo sapiens	CHEMBL4234989	single protein format
CHEMBL247044		IC50	=	0.2	nM	381.5	CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1	Homo sapiens	CHEMBL940954	single protein format
CHEMBL398478		IC50	=	0.4	nM	437.52	CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1	Homo sapiens	CHEMBL941013	single protein format
CHEMBL250127		IC50	=	0.5	nM	367.42	CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN)c1ccccc1	Homo sapiens	CHEMBL941013	single protein format
CHEMBL206115		IC50	=	0.5	nM	370.4	N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1	Homo sapiens	CHEMBL868957	single protein format
CHEMBL3645244		IC50	=	0.6	nM	529.61	C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL3645253		IC50	=	0.69	nM	571.64	COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL400042		IC50	=	0.82	nM	375.39	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1	Homo sapiens	CHEMBL898408	single protein format
CHEMBL3645242		IC50	=	0.83	nM	598.71	C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)C[C@H](C)O1	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL3645246		IC50	=	0.83	nM	547.6	C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL3680846		IC50	=	0.84	nM	545.67	C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C	Homo sapiens	CHEMBL3705195	assay format
CHEMBL3645252		IC50	=	0.87	nM	563.6	COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL251142		IC50	=	0.9	nM	478.57	CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCC(=O)N(C)CC1)c1ccccc1	Homo sapiens	CHEMBL941013	single protein format
CHEMBL3645250		IC50	=	0.9	nM	589.63	COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL241754		IC50	=	0.9	nM	357.4	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1	Homo sapiens	CHEMBL898408	single protein format
CHEMBL3645241		IC50	=	0.96	nM	555.65	CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1	Homo sapiens	CHEMBL3705055	single protein format
CHEMBL1163881		IC50	<	1.0	nM	371.48	CCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12	Homo sapiens	CHEMBL1167212	assay format
CHEMBL1829430		IC50	=	1.0	nM	489.65	CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1	Homo sapiens	CHEMBL1833735	single protein format
CHEMBL240704		IC50	=	1.0	nM	429.49	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1	Homo sapiens	CHEMBL898408	single protein format
CHEMBL398396		IC50	=	1.0	nM	437.53	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1	Homo sapiens	CHEMBL898408	single protein format