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US11292791, Example 651

E3L025074
Internal ID: BDB025074
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB025074/BDB025074.sdf
Basic Properties
Compound ID
E3L025074
Internal ID
BDB025074
Molecular formula
C23H28ClN5O4S
Molecular weight
506.028000
Exact mass
505.155053
XLogP
3.9570
TPSA
99.3200
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
4 activity record(s) imported
InChIKey
LLTGKHJAYRSNRG-CKDBGZEDSA-N
SMILES
COC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C
Aliases
BDBM547378 (preferred) US11292791, Example 651 (source_name) BDBM547378 (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:BDBM547378 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547378 Open - 10.7270/Q2MG7SQM
PubChem CID138479227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(C(C)Cn4cc(Cl)cn4)n3C3CCS(=O)(=O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025074/BDB025074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025074/BDB025074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025074/BDB025074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025074/BDB025074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025074/BDB025074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547378 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547378 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 2 source records