Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-2' and Ligand = 'BDBM189684'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189684 (US10213433, Compound 254 | US11369599, Compound 25...) Show SMILES COCCOCCN1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:54| Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)15-12-35(42(29-48)33-4-6-36(49)7-5-33)31-55-18-20-56(21-19-55)38-8-10-41(45(27-38)65-39-26-34-13-16-50-46(34)51-30-39)47(58)53-66(61,62)40-9-11-43(44(28-40)57(59)60)52-37-14-17-54(32-37)22-23-64-25-24-63-3/h4-11,13,16,26-28,30,37,52H,12,14-15,17-25,29,31-32H2,1-3H3,(H,50,51)(H,53,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.0100	<-62.8	n/a	n/a	n/a	n/a	n/a	n/a	25
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH US Patent					Assay Description Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...				US Patent US9174982 (2015) BindingDB Entry DOI: 10.7270/Q2RB73D5
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189684 (US10213433, Compound 254 | US11369599, Compound 25...) Show SMILES COCCOCCN1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:54| Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)15-12-35(42(29-48)33-4-6-36(49)7-5-33)31-55-18-20-56(21-19-55)38-8-10-41(45(27-38)65-39-26-34-13-16-50-46(34)51-30-39)47(58)53-66(61,62)40-9-11-43(44(28-40)57(59)60)52-37-14-17-54(32-37)22-23-64-25-24-63-3/h4-11,13,16,26-28,30,37,52H,12,14-15,17-25,29,31-32H2,1-3H3,(H,50,51)(H,53,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189684 (US10213433, Compound 254 | US11369599, Compound 25...) Show SMILES COCCOCCN1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:54| Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)15-12-35(42(29-48)33-4-6-36(49)7-5-33)31-55-18-20-56(21-19-55)38-8-10-41(45(27-38)65-39-26-34-13-16-50-46(34)51-30-39)47(58)53-66(61,62)40-9-11-43(44(28-40)57(59)60)52-37-14-17-54(32-37)22-23-64-25-24-63-3/h4-11,13,16,26-28,30,37,52H,12,14-15,17-25,29,31-32H2,1-3H3,(H,50,51)(H,53,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J59
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM189684 (US10213433, Compound 254 | US11369599, Compound 25...) Show SMILES COCCOCCN1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:54| Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)15-12-35(42(29-48)33-4-6-36(49)7-5-33)31-55-18-20-56(21-19-55)38-8-10-41(45(27-38)65-39-26-34-13-16-50-46(34)51-30-39)47(58)53-66(61,62)40-9-11-43(44(28-40)57(59)60)52-37-14-17-54(32-37)22-23-64-25-24-63-3/h4-11,13,16,26-28,30,37,52H,12,14-15,17-25,29,31-32H2,1-3H3,(H,50,51)(H,53,58)/t37-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.				US Patent US10213433 (2019) BindingDB Entry DOI: 10.7270/Q23F4RZ6
					More data for this Ligand-Target Pair