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BDBM50271364

E3L050576
Internal ID: BDB050576
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050576/BDB050576.sdf
Basic Properties
Compound ID
E3L050576
Internal ID
BDB050576
Molecular formula
C37H49ClN6O5S
Molecular weight
725.356000
Exact mass
724.317367
XLogP
4.9187
TPSA
141.7600
HBA / HBD
8 / 4
Rotatable bonds
16
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 5.70000000 nM
2 activity record(s) imported
InChIKey
YRMLECTXXSIJKH-NCCYANEESA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21)C1CCCC1
Aliases
BDBM50271364 (preferred) BDBM50271364 (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:BDBM50271364 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271364 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)C)C(=O)N[C@@H]1CCOc2ccccc21)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050576/BDB050576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050576/BDB050576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050576/BDB050576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050576/BDB050576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050576/BDB050576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271364 IC50 18 nM High DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271364 Kd 5.7 nM Very high DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1