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BDBM206005

E3L008300
Internal ID: BDB008300
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008300/BDB008300.sdf
Basic Properties
Compound ID
E3L008300
Internal ID
BDB008300
Molecular formula
C45H51F2N9O4
Molecular weight
819.958000
Exact mass
819.403208
XLogP
4.8998
TPSA
130.2400
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
60 / 11
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VXOVPXRYBIBHEU-FIJHZZDNSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)C(c2cnc(N3CCC4(CC3)CC(CN3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N(C3CCC(=O)NC3=O)C7)C4)nc2)N1CC(F)F
Aliases
BDBM206005 (preferred) BDBM206005 (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:BDBM206005 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206005 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206005 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(c2cnc(N3CCC4(CC3)CC(CN3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N(C3CCC(=O)NC3=O)C7)C4)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008300/BDB008300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008300/BDB008300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008300/BDB008300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008300/BDB008300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008300/BDB008300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206005 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records