BDBM50358237 CHEMBL1922211::US8846696, (3RS,4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol

SMILES: CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C

InChI Key: InChIKey=XHPNYYOUZWOWNT-ATNAJCNCSA-N

Data: 9 IC50

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 9 hits for monomerid = 50358237   

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
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	390	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 7 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CDK1/cyclin B				Bioorg Med Chem 19: 6949-65 (2011) Article DOI: 10.1016/j.bmc.2011.08.051 BindingDB Entry DOI: 10.7270/Q2NP24V1
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7) (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CDK7/cyclin H				Bioorg Med Chem 19: 6949-65 (2011) Article DOI: 10.1016/j.bmc.2011.08.051 BindingDB Entry DOI: 10.7270/Q2NP24V1
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of ERK2				Bioorg Med Chem 19: 6949-65 (2011) Article DOI: 10.1016/j.bmc.2011.08.051 BindingDB Entry DOI: 10.7270/Q2NP24V1
					More data for this Ligand-Target Pair
cAMP-dependent protein kinase (PKA) (Homo sapiens (Human))	BDBM50358237 (CHEMBL1922211 | US8846696, (3RS,4S)-4-{9-Isopropyl...) Show SMILES CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C |r| Show InChI InChI=1S/C22H33N7O/c1-7-16(18(30)22(4,5)6)26-21-27-19(24-12-15-9-8-10-23-11-15)17-20(28-21)29(13-25-17)14(2)3/h8-11,13-14,16,18,30H,7,12H2,1-6H3,(H2,24,26,27,28)/t16-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	7.4	n/a
Cyclacel Limited; Cancer Research Technology Limited US Patent					Assay Description The compounds from the examples below were investigated for their CDK2/cyclin E, CDK1/cyclin B, CDK4/cyclin D1 and CDK7/cyclin H, ERK-2, and PKA inhi...				US Patent US8846696 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XCT
					More data for this Ligand-Target Pair