Reaction Details Report a problem with these data
Target
Bromodomain-containing protein 4
Ligand
BDBM50453808
Substrate
n/a
Meas. Tech.
ChEMBL_1750645 (CHEMBL4185405)
Ki
1.6±n/a nM
Citation
 Zhao, Y; Bai, L; Liu, L; McEachern, D; Stuckey, JA; Meagher, JL; Yang, CY; Ran, X; Zhou, B; Hu, Y; Li, X; Wen, B; Zhao, T; Li, S; Sun, D; Wang, S Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J Med Chem 60:3887-3901 (2017) [PubMed]  Article 
Target
Name:
Bromodomain-containing protein 4
Synonyms:
BRD4 | BRD4_HUMAN | Bromodomain-containing protein 4 (BRD4) | HUNK1 | Protein HUNK1
Type:
Protein
Mol. Mass.:
152264.84
Organism:
Homo sapiens (Human)
Description:
O60885
Residue:
1362
Sequence:
MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEETEIMIVQAKGRGRGRKETGTAKPGVSTVPNTTQASTPPQTQTPQPNPPPVQATPHPFPAVTPDLIVQTPVMTVVPPQPLQTPPPVPPQPQPPPAPAPQPVQSHPPIIAATPQPVKTKKGVKRKADTTTPTTIDPIHEPPSLPPEPKTTKLGQRRESSRPVKPPKKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDEPEEPVVAVSSPAVPPPTKVVAPPSSSDSSSDSSSDSDSSTDDSEEERAQRLAELQEQLKAVHEQLAALSQPQQNKPKKKEKDKKEKKKEKHKRKEEVEENKKSKAKEPPPKKTKKNNSSNSNVSKKEPAPMKSKPPPTYESEEEDKCKPMSYEEKRQLSLDINKLPGEKLGRVVHIIQSREPSLKNSNPDEIEIDFETLKPSTLRELERYVTSCLRKKRKPQAEKVDVIAGSSKMKGFSSSESESSSESSSSDSEDSETEMAPKSKKKGHPGREQKKHHHHHHQQMQQAPAPVPQQPPPPPQQPPPPPPPQQQQQPPPPPPPPSMPQQAAPAMKSSPPPFIATQVPVLEPQLPGSVFDPIGHFTQPILHLPQPELPPHLPQPPEHSTPPHLNQHAVVSPPALHNALPQQPSRPSNRAAALPPKPARPPAVSPALTQTPLLPQPPMAQPPQVLLEDEEPPAPPLTSMQMQLYLQQLQKVQPPTPLLPSVKVQSQPPPPLPPPPHPSVQQQLQQQPPPPPPPQPQPPPQQQHQPPPRPVHLQPMQFSTHIQQPPPPQGQQPPHPPPGQQPPPPQPAKPQQVIQHHHSPRHHKSDPYSTGHLREAPSPLMIHSPQMSQFQSLTHQSPPQQNVQPKKQELRAASVVQPQPLVVVKEEKIHSPIIRSEPFSPSLRPEPPKHPESIKAPVHLPQRPEMKPVDVGRPVIRPPEQNAPPPGAPDKDKQKQEPKTPVAPKKDLKIKNMGSWASLVQKHPTTPSSTAKSSSDSFEQFRRAAREKEEREKALKAQAEHAEKEKERLRQERMRSREDEDALEQARRAHEEARRRQEQQQQQRQEQQQQQQQQAAAVAAAATPQAQSSQPQSMLDQQRELARKREQERRRREAMAATIDMNFQSDLLSIFEENLF
  
Inhibitor
Name:
BDBM50453808
Synonyms:
CHEMBL4203276
Type:
Small organic molecule
Emp. Form.:
C27H23N5O2
Mol. Mass.:
449.5038
SMILES:
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c21 |(71.25,-7.6,;69.9,-6.84,;68.57,-7.61,;68.57,-9.15,;67.24,-9.92,;65.91,-9.15,;65.9,-7.62,;67.22,-6.85,;67.22,-5.29,;65.96,-4.39,;64.49,-4.88,;66.43,-2.92,;67.98,-2.91,;68.46,-4.38,;69.94,-4.85,;64.77,-10.18,;65.4,-11.58,;64.77,-12.98,;65.67,-14.21,;65.04,-15.63,;67.2,-14.05,;67.81,-12.65,;69.35,-12.49,;69.97,-11.08,;71.5,-10.91,;72.12,-9.49,;72.42,-12.16,;71.8,-13.58,;72.7,-14.81,;72.08,-16.21,;70.54,-16.38,;69.64,-15.13,;70.27,-13.73,;66.92,-11.43,)|
Structure:
Search PDB for entries with ligand similarity: