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BDBM50365264

E3L054152
Internal ID: BDB054152
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB054152/BDB054152.sdf
Basic Properties
Compound ID
E3L054152
Internal ID
BDB054152
Molecular formula
C25H21N5O2
Molecular weight
423.476000
Exact mass
423.169525
XLogP
4.3517
TPSA
81.4000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd > 50000.00000000 nM
1 activity record(s) imported
InChIKey
TUWDLUFFAHHNEF-QHCPKHFHSA-N
SMILES
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
Aliases
BDBM50365264 (preferred) Benzyl [(4r)-1-Methyl-6-Phenyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]carbamate (source_name) BDBM50365264 (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:BDBM50365264 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365264 Open - 10.1021/jm200108t PMID: 21568322
PubChem CID53318989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054152/BDB054152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054152/BDB054152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054152/BDB054152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054152/BDB054152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054152/BDB054152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50365264 Kd >50000 nM Low DOI: 10.1021/jm200108t
PMID: 21568322 		1