< Back to small molecule database

BDBM206007

E3L008302
Internal ID: BDB008302
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008302/BDB008302.sdf
Basic Properties
Compound ID
E3L008302
Internal ID
BDB008302
Molecular formula
C44H50FN9O4
Molecular weight
787.941000
Exact mass
787.396979
XLogP
4.0684
TPSA
130.2400
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
58 / 11
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
BIFISHBUJGWIFX-LRLUOINQSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3C[C@@H]4[C@H](CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N([C@H]5CCC(=O)NC5=O)C8)[C@@H]4C3)nc2)N1CC(C)(C)F
Aliases
BDBM206007 (preferred) BDBM206007 (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:BDBM206007 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206007 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206007 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(N3C[C@@H]4[C@H](CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N([C@H]5CCC(=O)NC5=O)C8)[C@@H]4C3)nc2)N1CC(C)(C)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008302/BDB008302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008302/BDB008302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008302/BDB008302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008302/BDB008302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008302/BDB008302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206007 IC50 275 nM Moderate DOI: 10.7270/Q2QZ2GSN 2 source records