< Back to small molecule database

BDBM50370182

E3L054282
Internal ID: BDB054282
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB054282/BDB054282.sdf
Basic Properties
Compound ID
E3L054282
Internal ID
BDB054282
Molecular formula
C16H16N4O2
Molecular weight
296.330000
Exact mass
296.127326
XLogP
3.5829
TPSA
100.0700
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ANMQADUROYWADA-FMQUCBEESA-N
SMILES
Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
Aliases
BDBM50370182 (preferred) BDBM50370182 (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:BDBM50370182 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370182 Open - 10.7270/Q2TT4V40; 10.1016/j.ejmech.2018.04.006 PMID: 29649741
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054282/BDB054282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054282/BDB054282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054282/BDB054282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054282/BDB054282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054282/BDB054282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50370182 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.04.006
PMID: 29649741 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50370182 IC50 >10000 nM Low DOI: 10.7270/Q2TT4V40 1