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BDBM205429

E3L008292
Internal ID: BDB008292
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB008292/BDB008292.sdf
Basic Properties
Compound ID
E3L008292
Internal ID
BDB008292
Molecular formula
C23H25ClN4O2S
Molecular weight
456.999000
Exact mass
456.138675
XLogP
5.5314
TPSA
69.3700
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
DNVXATUJJDPFDM-QGZVFWFLSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
Aliases
BDBM205429 (preferred) 1,1-Dimethylethyl (6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetate (source_name) BDBM205429 (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:BDBM205429 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205429 Open - 10.7270/Q2TT4V40
PubChem CID49871818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008292/BDB008292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008292/BDB008292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008292/BDB008292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008292/BDB008292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008292/BDB008292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM205429 IC50 9600 nM Low DOI: 10.7270/Q2TT4V40 1