Structure of PDB 7x6t Chain A Binding Site BS01

Receptor Information
>7x6t Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand ID97F
InChIInChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1
InChIKeyKJEVFPWGGUKRKQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC(C)C(=O)N)c3ccccc3Oc4ccccc4
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2N[C@H](C)C(=O)N)c3ccccc3Oc4ccccc4
CACTVS 3.385C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
FormulaC21 H20 N6 O2
Name(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7x6t Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7x6t Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold
Resolution1.44 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 N99 I105 M108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7x6t, PDBe:7x6t, PDBj:7x6t
PDBsum7x6t
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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