BDBM50251098 CHEMBL4097816

SMILES: C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1

InChI Key: InChIKey=RTGFZUPLFGBDKE-LLVKDONJSA-N

Data: 2 KI  3 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 5 hits for monomerid = 50251098   

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
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM50251098 (CHEMBL4097816) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r| Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP...				J Med Chem 61: 265-285 (2018) Article DOI: 10.1021/acs.jmedchem.7b01342 BindingDB Entry DOI: 10.7270/Q2BK1FSN
					More data for this Ligand-Target Pair				3D Structure (crystal)
PAK 1/CDC42 (Homo sapiens (Human))	BDBM50251098 (CHEMBL4097816) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r| Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	3.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP...				J Med Chem 61: 265-285 (2018) Article DOI: 10.1021/acs.jmedchem.7b01342 BindingDB Entry DOI: 10.7270/Q2BK1FSN
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50251098 (CHEMBL4097816) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r| Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human ERG by Qpatch assay				J Med Chem 61: 265-285 (2018) Article DOI: 10.1021/acs.jmedchem.7b01342 BindingDB Entry DOI: 10.7270/Q2BK1FSN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PAK7 (Homo sapiens (Human))	BDBM50251098 (CHEMBL4097816) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r| Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His-tagged PAK5 (295 to 591 residues) expressed in Baculovirus expression system by Z'-Lyte assay				J Med Chem 61: 265-285 (2018) Article DOI: 10.1021/acs.jmedchem.7b01342 BindingDB Entry DOI: 10.7270/Q2BK1FSN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM50251098 (CHEMBL4097816) Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 |r| Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of GST-tagged human PAK4 (295 to 591 residues) expressed in Baculovirus expression system by Z'-Lyte assay				J Med Chem 61: 265-285 (2018) Article DOI: 10.1021/acs.jmedchem.7b01342 BindingDB Entry DOI: 10.7270/Q2BK1FSN
					More data for this Ligand-Target Pair				3D Structure (crystal)