BDBM12617 2,4-Diamino-5-ketopyrimidine 35::5-[(5-fluoro-2-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine::[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](5-fluoro-2-methoxyphenyl)methanone
SMILES: COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
InChI Key: InChIKey=CXGFHBJFQBWPBO-UHFFFAOYSA-N
Data: 3 KI
PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CDK2/CycE (Homo sapiens (Human)) | BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc. | Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... | J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human)) | BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc. | Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... | J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human)) | BDBM12617 (2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc. | Assay Description Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv... | J Med Chem 49: 6549-60 (2006) Article DOI: 10.1021/jm0606138 BindingDB Entry DOI: 10.7270/Q2QR4VB2 | |||||||||||
More data for this Ligand-Target Pair |