BDBM21406 4-(4-benzylpiperazin-1-yl)-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzene)sulfonyl]benzamide::N-Benylpiperazine derivative, 23a

SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1

InChI Key: InChIKey=GVUHBRBKGLCYFC-SSEXGKCCSA-N

Data: 2 KI  3 EC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 3 hits for monomerid = 21406   

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
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM21406 (4-(4-benzylpiperazin-1-yl)-N-[(4-{[(2R)-4-(dimethy...) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C36H42N6O5S2/c1-39(2)20-19-30(27-48-32-11-7-4-8-12-32)37-34-18-17-33(25-35(34)42(44)45)49(46,47)38-36(43)29-13-15-31(16-14-29)41-23-21-40(22-24-41)26-28-9-5-3-6-10-28/h3-18,25,30,37H,19-24,26-27H2,1-2H3,(H,38,43)/t30-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60	-11.7	n/a	n/a	1.10E+3	n/a	n/a	7.4	25
Abbott Laboratories					Assay Description The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...				J Med Chem 50: 641-62 (2007) Article DOI: 10.1021/jm061152t BindingDB Entry DOI: 10.7270/Q2V69GVV
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM21406 (4-(4-benzylpiperazin-1-yl)-N-[(4-{[(2R)-4-(dimethy...) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C36H42N6O5S2/c1-39(2)20-19-30(27-48-32-11-7-4-8-12-32)37-34-18-17-33(25-35(34)42(44)45)49(46,47)38-36(43)29-13-15-31(16-14-29)41-23-21-40(22-24-41)26-28-9-5-3-6-10-28/h3-18,25,30,37H,19-24,26-27H2,1-2H3,(H,38,43)/t30-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39.8	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...				J Med Chem 50: 641-62 (2007) Article DOI: 10.1021/jm061152t BindingDB Entry DOI: 10.7270/Q2V69GVV
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM21406 (4-(4-benzylpiperazin-1-yl)-N-[(4-{[(2R)-4-(dimethy...) Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2)CC1 |r| Show InChI InChI=1S/C36H42N6O5S2/c1-39(2)20-19-30(27-48-32-11-7-4-8-12-32)37-34-18-17-33(25-35(34)42(44)45)49(46,47)38-36(43)29-13-15-31(16-14-29)41-23-21-40(22-24-41)26-28-9-5-3-6-10-28/h3-18,25,30,37H,19-24,26-27H2,1-2H3,(H,38,43)/t30-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of Bcl-XL				Eur J Med Chem 45: 4774-82 (2010) Article DOI: 10.1016/j.ejmech.2010.07.042 BindingDB Entry DOI: 10.7270/Q20K29TQ
					More data for this Ligand-Target Pair