SGC-CBP30   

GtoPdb Ligand ID: 7529

Compound class: Synthetic organic
Comment: CBP30 targets the CBP/p300 bromodomain, with much improved selectivity compared to the pan-BET bromodomain inhibitor (+)-JQ1 [2]. CBP30 has therapeutic potential against autoimmune diseases characterised by aberrant Th17 responses.
This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 65.55
Molecular weight 508.22
XLogP 5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1Cl)CCc1nc2c(n1CC(N1CCOCC1)C)ccc(c2)c1c(C)noc1C
Isomeric SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)c1c(C)noc1C
InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChI Key GEPYBHCJBORHCE-SFHVURJKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole
Database Links
GtoPdb PubChem SID 187051830
PubChem CID 72201027
RCSB PDB Ligand 2LO
Search Google for chemical match using the InChIKey GEPYBHCJBORHCE-SFHVURJKSA-N
Search Google for chemicals with the same backbone GEPYBHCJBORHCE
Search UniChem for chemical match using the InChIKey GEPYBHCJBORHCE-SFHVURJKSA-N
Search UniChem for chemicals with the same backbone GEPYBHCJBORHCE
SynPHARM 79941 (in complex with CREB binding protein)
79942 (in complex with E1A binding protein p300)

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Tocris
SGC-CBP30
Cat. No. 4889