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BDBM50271361

E3L050574
Internal ID: BDB050574
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050574/BDB050574.sdf
Basic Properties
Compound ID
E3L050574
Internal ID
BDB050574
Molecular formula
C35H45ClN6O6S
Molecular weight
713.301000
Exact mass
712.280982
XLogP
3.5522
TPSA
173.7700
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 5
Activity summary
Kd unknown 6.70000000 nM
2 activity record(s) imported
InChIKey
YDLRNYPCUDZBDY-SARPRWNPSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM50271361 (preferred) BDBM50271361 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50271361 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271361 Open - 10.7270/Q2SQ94P1; 10.1021/acs.jmedchem.7b01455 PMID: 29438612
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050574/BDB050574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050574/BDB050574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050574/BDB050574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050574/BDB050574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050574/BDB050574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271361 IC50 49 nM High DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271361 Kd 6.7 nM Very high DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1