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US10696655, Example 99

E3L018986
Internal ID: BDB018986
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018986/BDB018986.sdf
Basic Properties
Compound ID
E3L018986
Internal ID
BDB018986
Molecular formula
C26H29F2N5O
Molecular weight
465.548000
Exact mass
465.234017
XLogP
5.2519
TPSA
47.9900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
PRRVCFLLMOFSDI-UHFFFAOYSA-N
SMILES
CCCc1cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)cc2c1n(C)c(=O)n2C
Aliases
BDBM448633 (preferred) US10696655, Example 99 (source_name) BDBM448633 (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:BDBM448633 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448633 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)cc2c1n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018986/BDB018986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018986/BDB018986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018986/BDB018986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018986/BDB018986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018986/BDB018986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448633 IC50 19 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448633 IC50 19 nM High DOI: 10.7270/Q2BV7KP0 1