BDBM50133282 (R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione::1-((R)-4-Benzoyl-2-methyl-piperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione::4-Benzoyl-1-[(4-methoxy-1Hpyrrolo[2,3-b]pyridin-3-yl)oxoacetyl]-2-(R)-methylpiperazine::BMS-377806::BMS-378806::BMS-806::CHEMBL337301

SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12

InChI Key: InChIKey=OKGPFTLYBPQBIX-CQSZACIVSA-N

Data: 10 IC50

PDB links: 4 PDB IDs match 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 10 hits for monomerid = 50133282   

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
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP1A2				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C19				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C9				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2D6				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
Envelope glycoprotein gp160 (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Medical Center Curated by ChEMBL					Assay Description Inhibition of HIV1 (isolate YU2) envelope glycoprotein 120-mediated membrane fusion between virus-transfected african green monkey COS cells and huma...				Antimicrob Agents Chemother 52: 128-36 (2008) Article DOI: 10.1128/aac.00737-07 BindingDB Entry DOI: 10.7270/Q2PC356H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 using 7-benzyloxyresorufin as substrate				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human ERG by channel flux assay				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair
envelope glycoprotein (Human immunodeficiency virus 1)	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 JRFL gp120 assessed as reduction in CD4/gp 120 complex formation incubated for 1 hr by ELISA				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Envelope glycoprotein gp160 (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Duke University Medical Center Curated by ChEMBL					Assay Description Inhibition of HIV1 (isolate YU2) envelope glycoprotein 120-mediated membrane fusion between virus-transfected african green monkey COS cells and huma...				Antimicrob Agents Chemother 52: 128-36 (2008) Article DOI: 10.1128/aac.00737-07 BindingDB Entry DOI: 10.7270/Q2PC356H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50133282 ((R)-1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-meth...) Show SMILES COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)c12 |r| Show InChI InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 using benzyloxy-4-(trifluoromethyl)coumarin as substrate				J Med Chem 52: 7778-87 (2009) Article DOI: 10.1021/jm900843g BindingDB Entry DOI: 10.7270/Q2Q81D5G
					More data for this Ligand-Target Pair