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US10617680, Example 277

E3L018476
Internal ID: BDB018476
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018476/BDB018476.sdf
Basic Properties
Compound ID
E3L018476
Internal ID
BDB018476
Molecular formula
C22H16ClN5O2
Molecular weight
417.856000
Exact mass
417.099252
XLogP
3.8337
TPSA
85.7300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
JUQYPVWFEWEVPE-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
Aliases
BDBM437543 (preferred) US10617680, Example 277 (source_name) BDBM437543 (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:BDBM437543 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437543 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018476/BDB018476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018476/BDB018476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018476/BDB018476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018476/BDB018476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018476/BDB018476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437543 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437543 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1