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BDBM97114

E3L004336
Internal ID: BDB004336
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004336/BDB004336.sdf
Basic Properties
Compound ID
E3L004336
Internal ID
BDB004336
Molecular formula
C46H52N6O6
Molecular weight
784.958000
Exact mass
784.394833
XLogP
5.4577
TPSA
136.5700
HBA / HBD
10 / 3
Rotatable bonds
9
Heavy atoms / rings
58 / 9
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VTECJCSWJYJOBF-WVMOZGFBSA-N
SMILES
COc1cc(C(=O)N[C@@H]2CCC(=O)NC2=O)ncc1N1CCN(CC2CCC3(CC2)CN(c2ccc([C@H]4c5ccc(O)cc5OC[C@H]4c4ccccc4)cc2)C3)CC1
Aliases
BDBM97114 (preferred) BDBM97114 (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:BDBM97114 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97114 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97114 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N[C@@H]2CCC(=O)NC2=O)ncc1N1CCN(CC2CCC3(CC2)CN(c2ccc([C@H]4c5ccc(O)cc5OC[C@H]4c4ccccc4)cc2)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004336/BDB004336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004336/BDB004336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004336/BDB004336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004336/BDB004336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004336/BDB004336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97114 IC50 2750 nM Low DOI: 10.7270/Q22F7T7F 2 source records