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BDBM264432

E3L012420
Internal ID: BDB012420
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012420/BDB012420.sdf
Basic Properties
Compound ID
E3L012420
Internal ID
BDB012420
Molecular formula
C22H23ClN4O2
Molecular weight
410.905000
Exact mass
410.150954
XLogP
3.3383
TPSA
78.1900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
FLEGAAQBQHISDY-HXUWFJFHSA-N
SMILES
CNC1=C(C(=N)C2CC2)C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM264432 (preferred) BDBM264432 (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:BDBM264432 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264432 Open - 10.7270/Q27083FW
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1=C(C(=N)C2CC2)C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012420/BDB012420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012420/BDB012420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012420/BDB012420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012420/BDB012420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012420/BDB012420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264432 IC50 1200 nM Low DOI: 10.7270/Q27083FW 1