Ligand profile

NKV

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0978 — NAD(P)(+) transhydrogenase (AB-specific), alpha subunit

Via homolog PDB 6o7f UniProt P9WQB1 Formula C₁₄H₁₉N₅O₅
Mol. weight 337.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NKV
PDB
6o7f
UniProt (similar protein)
P9WQB1
Target protein
VK055_0978

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.34 Da
LogP (Crippen) -0.97
H-bond donors 4
H-bond acceptors 9
TPSA 142.62 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.57
Formula C₁₄H₁₉N₅O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 142.6
  • −1 ≤ LogP ≤ 5 -0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.3
  • LogP ≤ 5 -0.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 142.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI 
InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1
InChIKey 
RSLAEWMJDPSZPS-AKAIJSEGSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01262

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0978.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)