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MeNHCO-2Nal-Ile-Lys-Leu-NH2

E3L050552
Internal ID: BDB050552
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB050552/BDB050552.sdf
Basic Properties
Compound ID
E3L050552
Internal ID
BDB050552
Molecular formula
C33H51N7O5
Molecular weight
625.815000
Exact mass
625.395168
XLogP
1.8408
TPSA
197.5400
HBA / HBD
6 / 7
Rotatable bonds
18
Heavy atoms / rings
45 / 2
Activity summary
Ki unknown 4000.00000000 nM
3 activity record(s) imported
InChIKey
LMVLBCWBFXNDNZ-OZDPOCAXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
Aliases
BDBM50271335 (preferred) MeNHCO-2Nal-Ile-Lys-Leu-NH2 (source_name) BDBM50271335 (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:BDBM50271335 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271335 Open - 10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem CID142442831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050552/BDB050552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050552/BDB050552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050552/BDB050552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050552/BDB050552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050552/BDB050552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271335 IC50 18500 nM Low DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271335 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50271335 Ki 4000 nM Low DOI: 10.1021/acs.jmedchem.7b01455
PMID: 29438612 		1