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BDBM318857

E3L014118
Internal ID: BDB014118
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014118/BDB014118.sdf
Basic Properties
Compound ID
E3L014118
Internal ID
BDB014118
Molecular formula
C25H22ClF3N6O2
Molecular weight
530.938000
Exact mass
530.144486
XLogP
4.7464
TPSA
88.5500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 9400.00000000 nM
1 activity record(s) imported
InChIKey
NCLGWTFZOQZNIS-WIYYLYMNSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)nn(C[C@@H](O)C(F)(F)F)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM318857 (preferred) BDBM318857 (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:BDBM318857 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318857 Open - 10.7270/Q28S4S02
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)nn(C[C@@H](O)C(F)(F)F)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014118/BDB014118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014118/BDB014118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014118/BDB014118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014118/BDB014118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014118/BDB014118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318857 IC50 9400 nM Low DOI: 10.7270/Q28S4S02 1