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US9550796, Example 122

E3L012583
Internal ID: BDB012583
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012583/BDB012583.sdf
Basic Properties
Compound ID
E3L012583
Internal ID
BDB012583
Molecular formula
C25H24ClN5O
Molecular weight
445.954000
Exact mass
445.166938
XLogP
5.2737
TPSA
55.4300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
KVPRUGZKNCVUEL-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)c(C)n(C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM274321 (preferred) US9550796, Example 122 (source_name) BDBM274321 (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:BDBM274321 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274321 Open - 10.7270/Q2QN68SK
PubChem CID122553437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)c(C)n(C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012583/BDB012583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012583/BDB012583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012583/BDB012583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012583/BDB012583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012583/BDB012583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274321 IC50 4500 nM Low DOI: 10.7270/Q2QN68SK 1