BDBM50418251 CHEMBL1614776

SMILES: C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=GAMJJHMLLXIWRZ-GXTWGEPZSA-N

Data: 10 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 10 hits for monomerid = 50418251   

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
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ALK5				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ROCK1				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of aurora A				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ROCK1				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ALK5				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of aurora B				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of aurora A				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1 (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PDK1				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM50418251 (CHEMBL1614776) Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of aurora B				J Med Chem 54: 1871-95 (2011) Article DOI: 10.1021/jm101527u BindingDB Entry DOI: 10.7270/Q2HQ406Q
					More data for this Ligand-Target Pair