BDBM27087 3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea::pyrazole-benzimidazole urea analogue, 16

SMILES: O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1

InChI Key: InChIKey=LOLPPWBBNUVNQZ-UHFFFAOYSA-N

Data: 10 IC50  2 Other

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 = 27087   

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
Aurora kinase A (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description CDK1/cyclinB activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description CDK2/cyclinA activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1. ...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of aurora B kinase				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of aurora A kinase				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of Flt3				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of Abl T315I mutant				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Binding affinity to Jak2				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Binding affinity to Jak3				J Med Chem 52: 2629-51 (2009) Checked by Author Article DOI: 10.1021/jm8012129 BindingDB Entry DOI: 10.7270/Q2B85920
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)