< Back to small molecule database

BDBM50269909

E3L050525
Internal ID: BDB050525
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050525/BDB050525.sdf
Basic Properties
Compound ID
E3L050525
Internal ID
BDB050525
Molecular formula
C25H29ClN6O2
Molecular weight
481.000000
Exact mass
480.204052
XLogP
3.8873
TPSA
68.4200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 4.30000000 nM
2 activity record(s) imported
InChIKey
NYOUQHHVBLJFPS-IBGZPJMESA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)nn2[C@H]2CCOC2)C1
Aliases
BDBM50269909 (preferred) BDBM50269909 (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:BDBM50269909 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269909 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)nn2[C@H]2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050525/BDB050525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050525/BDB050525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050525/BDB050525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050525/BDB050525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050525/BDB050525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269909 IC50 4.3 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269909 IC50 68 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1