I-CBP112   Click here for help

GtoPdb Ligand ID: 8236

Compound class: Synthetic organic
Comment: I-CBP112 is an inhibitor of the bromodomain-containing proteins CREB binding protein (CREBBP) and E1A binding protein p300 (EP300) and was developed by the Structural Genomics Consortium (SGC) [3]. The bromodomains facilitate binding of these proteins to acetylated lysine residues on histones and other proteins [4], interactions which underlie the function of these two transctiptional co-activators in the control of DNA replication and repair, cell growth, transformation, and development [1-2].
Click here to link to the SGC's full list of epigenetics probes.
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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 60.47
Molecular weight 468.26
XLogP 3.53
No. Lipinski's rules broken 0
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Canonical SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(c(c1)OC)OC
Isomeric SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C1)C)c1ccc(c(c1)OC)OC
InChI InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 249565916
PubChem CID 90488984
Search Google for chemical match using the InChIKey YKNAKDFZAWQEEO-IBGZPJMESA-N
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I-CBP 112 (links to external site)
Cat. No. 4891