< Back to small molecule database

BDBM511622

E3L021120
Internal ID: BDB021120
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021120/BDB021120.sdf
Basic Properties
Compound ID
E3L021120
Internal ID
BDB021120
Molecular formula
C46H52ClN11O8S
Molecular weight
954.511000
Exact mass
953.340956
XLogP
2.7413
TPSA
229.6300
HBA / HBD
14 / 4
Rotatable bonds
17
Heavy atoms / rings
67 / 8
Activity summary
IC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
BHWJDRNVPYLKBM-CYZZXXEPSA-N
SMILES
Cc1c(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2
Aliases
BDBM511622 (preferred) BDBM511622 (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:BDBM511622 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511622 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511622 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021120/BDB021120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021120/BDB021120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021120/BDB021120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021120/BDB021120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021120/BDB021120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511622 IC50 26 nM High DOI: 10.7270/Q2G44TFM 2 source records