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CBP/p300-IN-14

E3L003313
Internal ID: BDB003313
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003313/BDB003313.sdf
Basic Properties
Compound ID
E3L003313
Internal ID
BDB003313
Molecular formula
C30H31F2N7O2
Molecular weight
559.621000
Exact mass
559.250730
XLogP
4.2952
TPSA
86.6000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
KCXFRDAUFBFNJG-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2cc(N3CCN(C)CC3=O)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
Aliases
BDBM70193 (preferred) CBP/p300-IN-14 (source_name) BDBM70193 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM70193 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70193 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID163198545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2cc(N3CCN(C)CC3=O)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003313/BDB003313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003313/BDB003313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003313/BDB003313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003313/BDB003313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003313/BDB003313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70193 IC50 3.3 nM Very high DOI: 10.1016/j.bmcl.2008.05.064 1