BDBM50519022 CHEMBL4472351

SMILES: CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C

InChI Key: InChIKey=ORTDLNZBBWXSKF-XMMPIXPASA-N

Data: 2 KI  2 Kd

PDB links: 1 PDB ID matches this monomer.

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 = 50519022   

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
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519022 (CHEMBL4472351) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519022 (CHEMBL4472351) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519022 (CHEMBL4472351) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by Isothermal Titration Calorimetry				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519022 (CHEMBL4472351) Show SMILES CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(O)=O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C |r,wU:10.10,(65.68,-39.02,;64.91,-37.69,;63.37,-37.69,;62.47,-38.94,;61,-38.46,;59.67,-39.24,;58.33,-38.47,;58.33,-36.92,;59.67,-36.15,;59.67,-34.61,;58.33,-33.84,;58.33,-32.3,;56.99,-31.54,;57,-30,;55.67,-29.23,;54.33,-30,;54.34,-31.55,;55.67,-32.31,;57,-34.62,;55.66,-33.85,;57,-36.16,;61,-36.92,;62.47,-36.44,;62.94,-34.97,;61.91,-33.84,;62.38,-32.38,;63.89,-32.05,;64.36,-30.59,;65.87,-30.26,;66.34,-28.79,;67.84,-28.47,;68.88,-29.62,;70.38,-29.3,;70.86,-27.83,;72.35,-27.43,;69.83,-26.69,;68.31,-27.01,;64.92,-33.19,;66.43,-32.86,;64.45,-34.66,;65.48,-35.8,)| Show InChI InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Binding affinity to TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells by SPR analysis				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)