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BDBM380703

E3L016859
Internal ID: BDB016859
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016859/BDB016859.sdf
Basic Properties
Compound ID
E3L016859
Internal ID
BDB016859
Molecular formula
C31H35ClFN7O
Molecular weight
576.120000
Exact mass
575.257565
XLogP
6.6217
TPSA
80.3500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 13100.00000000 nM
1 activity record(s) imported
InChIKey
RKSYSKOBHCWHKB-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CC(C)(C)NC(C)(C)C4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(CF)nnc12
Aliases
BDBM380703 (preferred) BDBM380703 (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:BDBM380703 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380703 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CC(C)(C)NC(C)(C)C4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(CF)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016859/BDB016859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016859/BDB016859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016859/BDB016859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016859/BDB016859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016859/BDB016859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380703 IC50 13100 nM Low DOI: 10.7270/Q2TM7DFQ 1