3D structures mapped by conservation among orthologs

[ Domain: "Beta-strand domain in eukaryotic DNA topoisomerase I, N-terminal DNA-binding fragment" // Topoisom_I_N_C ]

 PyMOL session

[ Domain: "DNA breaking-rejoining enzymes" // Topoisom_I_N ]

 PyMOL session

[ Domain: "DNA breaking-rejoining enzymes" // Topo_C_assoc ]

 PyMOL session

[ Domain: "Alpha-helical domain in eukaryotic DNA topoisomerase I, N-terminal DNA-binding fragment" // Topoisom_I_N_N ]

 PyMOL session

[ Domain: "Eukaryotic DNA topoisomerase I, dispensable insert domain" // KOG0981 ]

 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
CHEMBL338843		IC50	=	11.0	nM	454.87	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCl)OCCO3	Homo sapiens	CHEMBL663645	single protein format
CHEMBL335455		IC50	=	15.0	nM	440.84	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCl)OCO3	Homo sapiens	CHEMBL663645	single protein format
CHEMBL4791048		IC50	=	24.0	nM	411.47	Nc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1	Homo sapiens	CHEMBL4772332	cell-based format
CHEMBL13935		IC50	=	28.0	nM	442.27	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(Br)cc1c2C	Homo sapiens	CHEMBL663649	single protein format
CHEMBL4454135		IC50	=	29.0	nM	426.48	COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1	Homo sapiens	CHEMBL4341304	cell-based format
CHEMBL286882		IC50	=	30.0	nM	519.47	O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1c2c2ccc(O)cc2n1C1OC(CO)C(O)C(O)C1O	Homo sapiens	CHEMBL827216	single protein format
CHEMBL13349		IC50	=	33.0	nM	419.44	CCc1c2c(nc3cnc(C(=N)N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	Homo sapiens	CHEMBL663650	single protein format
CHEMBL10741		IC50	=	38.0	nM	362.39	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C)cccc3nc2-1	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL1946917		IC50	=	38.5	nM	267.24	O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12	Homo sapiens	CHEMBL5231981	single protein format
CHEMBL2114243		IC50	=	48.0	nM	407.38	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL90636		IC50	=	61.0	nM	426.81	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)c4c(cc3nc2-1)OCO4	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL52057		IC50	=	67.0	nM	392.37	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL13746		IC50	=	71.0	nM	435.44	CCc1c2c(nc3cnc(C(=N)NO)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	Homo sapiens	CHEMBL663650	single protein format
CHEMBL90761		IC50	=	76.0	nM	407.38	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL307794		IC50	=	78.0	nM	392.37	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4	Homo sapiens	CHEMBL663645	single protein format
CHEMBL2114244		IC50	=	86.0	nM	382.8	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)cccc3nc2-1	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL422886		IC50	=	100.0	nM	514.51	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1cccc(CO)c1)OCO3	Homo sapiens	CHEMBL663641	single protein format
CHEMBL90296		IC50	=	110.0	nM	417.25	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)c(Cl)ccc3nc2-1	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL274070		IC50	=	110.0	nM	363.37	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1	Homo sapiens	CHEMBL873882	cell-based format
CHEMBL273862		IC50	=	110.0	nM	364.36	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	Homo sapiens	CHEMBL873882	cell-based format