Structure of PDB 4uyh Chain A Binding Site BS01

Receptor Information

>4uyh Chain A (length=109) Species: 9606 (Homo sapiens)

VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMG
TIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFL
QKVASMPQE

Ligand information

• Ligand ID: 9S3
• InChI: InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1
• InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
  OpenEye OEToolkits 1.7.6: C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
  CACTVS 3.385: C[C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
  CACTVS 3.385: C[CH]1C[CH](Nc2ccccc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc4
  ACDLabs 12.01: O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
• Formula: C30 H35 N3 O
• Name: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
• ChEMBL: CHEMBL3353992
• ZINC: ZINC000117490807
• PDB chain: 4uyh Chain A Residue 1184

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uyh The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): W97 P98 K107 L108 N156 I162
• Binding residue (residue number reindexed from 1): W23 P24 K33 L34 N82 I88
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.00000001M
  PDBbind-CN: -logKd/Ki=6.30,IC50=0.50uM
  BindingDB: IC50=501nM

External links

• PDB: RCSB:4uyh, PDBe:4uyh, PDBj:4uyh
• PDBsum: 4uyh
• PubMed: 25249180
• UniProt: P25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)