BDBM51762 IRINOTECAN HCl )trihydrate)::MLS001401366::SMR000469166::cid_23581792

SMILES: O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12

InChI Key: InChIKey=OHNBIIZWIUBGTK-NYPSMHOZSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 51762   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC (Mycobacterium tuberculosis H37Rv)	BDBM51762 (IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...) Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12 Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	651	n/a	n/a	n/a	n/a	n/a	n/a
PCMD Curated by PubChem BioAssay					Assay Description Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2TD9VRT
					More data for this Ligand-Target Pair
Nuclear receptor coactivator 1 (Homo sapiens (Human))	BDBM51762 (IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...) Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12 Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	2.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q28914F2
					More data for this Ligand-Target Pair
Alpha trans-inducing protein (VP16) (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM51762 (IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...) Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12 Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1	MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2D21W6V
					More data for this Ligand-Target Pair
nuclear receptor coactivator 3 isoform a (Homo sapiens (Human))	BDBM51762 (IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...) Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12 Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2HT2MXV
					More data for this Ligand-Target Pair