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BDBM97131

E3L004353
Internal ID: BDB004353
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004353/BDB004353.sdf
Basic Properties
Compound ID
E3L004353
Internal ID
BDB004353
Molecular formula
C48H52FN5O6
Molecular weight
813.971000
Exact mass
813.390163
XLogP
5.9189
TPSA
107.0500
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
60 / 11
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
WHMXQPDCLNVNDS-UGHUSWPTSA-N
SMILES
O=C1CC[C@H](N2Cc3cc4c(cc3C2)N2CCN(CC3COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6F)CC5)C3)C[C@H]2CO4)C(=O)N1
Aliases
BDBM97131 (preferred) BDBM97131 (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:BDBM97131 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97131 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97131 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3cc4c(cc3C2)N2CCN(CC3COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6F)CC5)C3)C[C@H]2CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004353/BDB004353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004353/BDB004353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004353/BDB004353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004353/BDB004353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004353/BDB004353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97131 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records