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BDBM380756

E3L016910
Internal ID: BDB016910
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016910/BDB016910.sdf
Basic Properties
Compound ID
E3L016910
Internal ID
BDB016910
Molecular formula
C30H24ClF5N6O2
Molecular weight
631.005000
Exact mass
630.156943
XLogP
7.8503
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
JSKLBERKQHGHCP-UHFFFAOYSA-N
SMILES
COc1cc(C(F)(F)F)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O
Aliases
BDBM380756 (preferred) BDBM380756 (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:BDBM380756 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380756 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016910/BDB016910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016910/BDB016910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016910/BDB016910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016910/BDB016910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016910/BDB016910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380756 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1