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BDBM733960

E3L037022
Internal ID: BDB037022
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037022/BDB037022.sdf
Basic Properties
Compound ID
E3L037022
Internal ID
BDB037022
Molecular formula
C25H21ClN6O4
Molecular weight
504.934000
Exact mass
504.131281
XLogP
2.4804
TPSA
126.2900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
DQDGRNYVMMLOON-FIWHBWSRSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCc4cn([C@@H]5CCc6cc(Cl)ccc65)nn4)c3C2=O)C(=O)N1
Aliases
BDBM733960 (preferred) 4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (source_name) BDBM733960 (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:BDBM733960 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733960 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733960 Open - 10.7270/Q2FN1BRK
PubChem CID132118704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCc4cn([C@@H]5CCc6cc(Cl)ccc65)nn4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037022/BDB037022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037022/BDB037022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037022/BDB037022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037022/BDB037022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037022/BDB037022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733960 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records