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BDBM50271359

E3L050572
Internal ID: BDB050572
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050572/BDB050572.sdf
Basic Properties
Compound ID
E3L050572
Internal ID
BDB050572
Molecular formula
C36H47ClN6O4S
Molecular weight
695.330000
Exact mass
694.306803
XLogP
4.8696
TPSA
155.3100
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
48 / 5
Activity summary
Kd unknown 8.30000000 nM
2 activity record(s) imported
InChIKey
ONCKPTUZGQSPFY-ATIRDNPNSA-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]1CCCc2ccccc21)C1CCCC1
Aliases
BDBM50271359 (preferred) BDBM50271359 (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:BDBM50271359 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271359 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]1CCCc2ccccc21)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050572/BDB050572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050572/BDB050572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050572/BDB050572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050572/BDB050572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050572/BDB050572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271359 IC50 157 nM Moderate DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271359 Kd 8.3 nM Very high DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1