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US11058688, Example 52

E3L021021
Internal ID: BDB021021
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021021/BDB021021.sdf
Basic Properties
Compound ID
E3L021021
Internal ID
BDB021021
Molecular formula
C25H31N9O
Molecular weight
473.585000
Exact mass
473.265157
XLogP
2.4593
TPSA
97.8300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
MUBVMCQPTPFBCY-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CCNCC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
Aliases
BDBM511351 (preferred) US11058688, Example 52 (source_name) BDBM511351 (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:BDBM511351 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511351 Open - 10.7270/Q2CC13VN
PubChem CID139530480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CCNCC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021021/BDB021021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021021/BDB021021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021021/BDB021021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021021/BDB021021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021021/BDB021021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511351 IC50 20 nM High DOI: 10.7270/Q2CC13VN 1