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BDBM206002

E3L008297
Internal ID: BDB008297
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008297/BDB008297.sdf
Basic Properties
Compound ID
E3L008297
Internal ID
BDB008297
Molecular formula
C44H47F2N7O6S
Molecular weight
839.966000
Exact mass
839.327660
XLogP
4.3390
TPSA
146.4400
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
60 / 10
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
LWPPWLCUZBKBGQ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c([nH]c3ccccc23)C1c1c(F)cc(N2CCC3(CCN(C(=O)CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6)CC3)CC2)cc1F
Aliases
BDBM206002 (preferred) BDBM206002 (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:BDBM206002 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206002 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206002 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c([nH]c3ccccc23)C1c1c(F)cc(N2CCC3(CCN(C(=O)CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6)CC3)CC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008297/BDB008297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008297/BDB008297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008297/BDB008297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008297/BDB008297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008297/BDB008297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206002 IC50 >5000 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records