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Propionamidopropanamide

E3L059209
Internal ID: BDB059209
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059209/BDB059209.sdf
Basic Properties
Compound ID
E3L059209
Internal ID
BDB059209
Molecular formula
C31H47N5O4S
Molecular weight
585.815000
Exact mass
585.334876
XLogP
3.7606
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
CNJKDQGPBAWNRY-IZZNHLLZSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)C1CCCCC1
Aliases
BDBM50525354 (preferred) Propionamidopropanamide (source_name) BDBM50525354 (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:BDBM50525354 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525354 Open - 10.7270/Q26H4NQF; 10.7270/Q2CJ8K69; 10.7270/Q2SQ94P1; 10.1021/acs.jmedchem.9b00003 PMID: 30803229; 38320715; 31157974
PubChem CID131750123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059209/BDB059209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059209/BDB059209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059209/BDB059209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059209/BDB059209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059209/BDB059209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525354 IC50 21 nM High DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525354 IC50 91 nM High DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525354 Ki 12 nM High DOI: 10.7270/Q2CJ8K69
PMID: 38320715 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525354 Ki 12 nM High DOI: 10.7270/Q26H4NQF
PMID: 30803229 		1