BDBM50307942 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide::CHEMBL598194::US8796293, 69

SMILES: NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1

InChI Key: InChIKey=XQPFDQVEBGYLHB-UHFFFAOYSA-N

Data: 12 IC50

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 12 hits for monomerid = 50307942   

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
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	143	n/a	n/a	n/a	n/a	7.5	25
Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited US Patent					Assay Description In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...				US Patent US8796293 (2014) BindingDB Entry DOI: 10.7270/Q21C1VJM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human microsomal preparation				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human microsomal preparation				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human microsomal preparation				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human microsomal preparation				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by ionworks assay				J Med Chem 56: 2059-73 (2013) Article DOI: 10.1021/jm301762v BindingDB Entry DOI: 10.7270/Q2QR4ZFN
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of PKBbeta by radiometric filter binding assay				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...				J Med Chem 56: 2059-73 (2013) Article DOI: 10.1021/jm301762v BindingDB Entry DOI: 10.7270/Q2QR4ZFN
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...				J Med Chem 56: 2059-73 (2013) Article DOI: 10.1021/jm301762v BindingDB Entry DOI: 10.7270/Q2QR4ZFN
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift as...				J Med Chem 56: 2059-73 (2013) Article DOI: 10.1021/jm301762v BindingDB Entry DOI: 10.7270/Q2QR4ZFN
					More data for this Ligand-Target Pair
RAC-gamma serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...				J Med Chem 56: 2059-73 (2013) Article DOI: 10.1021/jm301762v BindingDB Entry DOI: 10.7270/Q2QR4ZFN
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50307942 (4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...) Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1 Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human microsomal preparation				J Med Chem 53: 2239-49 (2010) Article DOI: 10.1021/jm901788j BindingDB Entry DOI: 10.7270/Q23B608V
					More data for this Ligand-Target Pair