MS436   Click here for help

GtoPdb Ligand ID: 7509

PDB Ligand
Compound class: Synthetic organic
Comment: This compound binds to the Brd1 bromodomain of BRD4, with approximately 4-fold selectivity over the Brd2 bromodomain [1].
PubChem CID 72672988 represents an alternative isomer of this molecule.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 138.41
Molecular weight 383.11
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1cc(O)c(cc1N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)C
Isomeric SMILES Nc1cc(O)c(cc1/N=N/c1ccc(cc1)S(=O)(=O)Nc1ccccn1)C
InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
InChI Key DZTGIRNXWSZBIM-QURGRASLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-(2-amino-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide
Database Links Click here for help
ChEMBL Ligand CHEMBL3086883
GtoPdb PubChem SID 187051811
PubChem CID 72672988
RCSB PDB Ligand NUD
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SynPHARM 79898 (in complex with bromodomain containing 4)