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BDBM627097

E3L031307
Internal ID: BDB031307
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031307/BDB031307.sdf
Basic Properties
Compound ID
E3L031307
Internal ID
BDB031307
Molecular formula
C20H19N5O2
Molecular weight
361.405000
Exact mass
361.153875
XLogP
2.8212
TPSA
86.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
Kd unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
AMYWMZORCCVYOI-UHFFFAOYSA-N
SMILES
O=C(c1nc2ccccc2n1-c1ccc2[nH]c(=O)[nH]c2c1)N1CCCCC1
Aliases
BDBM627097 (preferred) BDBM627097 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627097 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627097 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627097 Open - 10.7270/Q2HD80T6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1nc2ccccc2n1-c1ccc2[nH]c(=O)[nH]c2c1)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031307/BDB031307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031307/BDB031307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031307/BDB031307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031307/BDB031307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031307/BDB031307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627097 Kd 35 nM High DOI: 10.7270/Q2HD80T6 2 source records