SGC-CBP30   Click here for help

GtoPdb Ligand ID: 7529

PDB Ligand Immunopharmacology Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: CBP30 targets the CBP/p300 bromodomain, with much improved selectivity compared to the pan-BET bromodomain inhibitor (+)-JQ1 [3]. 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.

The compound also has antimalarial activity. The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 187051830
PubChem CID 72201027
Search Google for chemical match using the InChIKey GEPYBHCJBORHCE-SFHVURJKSA-N
Search Google for chemicals with the same backbone GEPYBHCJBORHCE
SynPHARM 79941 (in complex with CREB binding protein)
79942 (in complex with E1A binding protein p300)
UniChem Compound Search for chemical match using the InChIKey GEPYBHCJBORHCE-SFHVURJKSA-N
UniChem Connectivity Search for chemical match using the InChIKey GEPYBHCJBORHCE-SFHVURJKSA-N

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SGC-CBP30 (links to external site)
Cat. No. 4889