< Back to small molecule database

BDBM206020

E3L008315
Internal ID: BDB008315
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008315/BDB008315.sdf
Basic Properties
Compound ID
E3L008315
Internal ID
BDB008315
Molecular formula
C46H53FN8O4
Molecular weight
800.980000
Exact mass
800.417380
XLogP
5.4472
TPSA
127.0000
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
59 / 11
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VGDIUYRUDQZFIG-NOWDGLCSSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC5(CC3)COc3cc6c(cc35)CN(C3CCC(=O)NC3=O)C6=O)C4)nc2)N1CCF
Aliases
BDBM206020 (preferred) BDBM206020 (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:BDBM206020 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206020 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206020 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC5(CC3)COc3cc6c(cc35)CN(C3CCC(=O)NC3=O)C6=O)C4)nc2)N1CCF keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008315/BDB008315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008315/BDB008315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008315/BDB008315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008315/BDB008315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008315/BDB008315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206020 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records