< Back to small molecule database

NVP2

E3L067281
Internal ID: LIG001851
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001851/LIG001851.sdf
Basic Properties
Compound ID
E3L067281
Internal ID
LIG001851
Molecular formula
C27H37ClN6O2
Molecular weight
513.086000
Exact mass
512.266652
XLogP
4.8769
TPSA
104.1200
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
XWQVQSXLXAXOPJ-NJDAHSKKSA-N
SMILES
COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Aliases
NVP2 (preferred) MolGlueDB:1627 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1627 Open -
BindingDB
Related evidence		 BDBM50553495 Open - 10.1021/acs.jmedchem.0c00744 PMID: 32866383
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50553495 BDBM50553495 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50553495 BDBM50553495 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.890411 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001851/LIG001851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001851/LIG001851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001851/LIG001851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001851/LIG001851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001851/LIG001851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.