< Back to small molecule database

BDBM206050

E3L008339
Internal ID: BDB008339
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008339/BDB008339.sdf
Basic Properties
Compound ID
E3L008339
Internal ID
BDB008339
Molecular formula
C45H53FN8O5
Molecular weight
804.968000
Exact mass
804.412295
XLogP
4.6368
TPSA
143.2100
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
59 / 9
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
SLSOWOBXZVNTTI-RYYSVFADSA-N
SMILES
COc1cc(N2CCC3(CCN(C(=O)CN4Cc5cnc(C(=O)N[C@H]6CCC(=O)NC6=O)cc5C4)CC3)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2CCN1CC(C)F
Aliases
BDBM206050 (preferred) BDBM206050 (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:BDBM206050 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206050 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206050 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC3(CCN(C(=O)CN4Cc5cnc(C(=O)N[C@H]6CCC(=O)NC6=O)cc5C4)CC3)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2CCN1CC(C)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008339/BDB008339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008339/BDB008339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008339/BDB008339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008339/BDB008339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008339/BDB008339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206050 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records