< Back to small molecule database

BDBM511602

E3L021100
Internal ID: BDB021100
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021100/BDB021100.sdf
Basic Properties
Compound ID
E3L021100
Internal ID
BDB021100
Molecular formula
C47H59N9O12
Molecular weight
942.040000
Exact mass
941.428318
XLogP
2.8890
TPSA
249.2600
HBA / HBD
16 / 4
Rotatable bonds
24
Heavy atoms / rings
68 / 7
Activity summary
IC50 unknown 13.00000000 nM
4 activity record(s) imported
InChIKey
IWBBXOOPRPDUIL-BONSOQDYSA-N
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
Aliases
BDBM511602 (preferred) BDBM511602 (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:BDBM511602 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511602 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511602 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021100/BDB021100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021100/BDB021100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021100/BDB021100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021100/BDB021100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021100/BDB021100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511602 IC50 13 nM High DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511602 IC50 83 nM High DOI: 10.7270/Q2G44TFM 2 source records