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BDBM150017

E3L006630
Internal ID: BDB006630
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006630/BDB006630.sdf
Basic Properties
Compound ID
E3L006630
Internal ID
BDB006630
Molecular formula
C19H17ClN4O3
Molecular weight
384.823000
Exact mass
384.098918
XLogP
2.5360
TPSA
80.3600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
JKUNIMOTGXIVSR-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nn(C)c(O)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM150017 (preferred) BDBM150017 (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:BDBM150017 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150017 Open - 10.7270/Q2NK3CRX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nn(C)c(O)c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006630/BDB006630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006630/BDB006630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006630/BDB006630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006630/BDB006630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006630/BDB006630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150017 IC50 2000 nM Low DOI: 10.7270/Q2NK3CRX 1