Ligand profile

ZINC101154410

Virtual-screening candidate from ZINC.

Bound to: KP13_00992 — NADH-quinone oxidoreductase subunit B

Via homolog UniProt Q56218 Formula C₂₁H₂₁NO₆
Tanimoto 0.79
Mol. weight 383.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC101154410
UniProt (similar protein)
Q56218
Tanimoto
0.787
Target protein
KP13_00992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.40 Da
LogP (Crippen) 4.36
H-bond donors 1
H-bond acceptors 6
TPSA 102.81 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.29
Formula C₂₁H₂₁NO₆

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 102.8
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.4
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 102.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(/C=C1\CO[C@@H](c2oc(O)c(C)c(=O)c2C)C1)=C\c1ccc([N+](=O)[O-])cc1
InChI 
InChI=1S/C21H21NO6/c1-12(8-15-4-6-17(7-5-15)22(25)26)9-16-10-18(27-11-16)20-13(2)19(23)14(3)21(24)28-20/h4-9,18,24H,10-11H2,1-3H3/b12-8+,16-9-/t18-/m1/s1
InChIKey 
PTRFPVQLWKAVMI-HXSZICQCSA-N

Provenance

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

Method
LigQ nearest_k
Query
HQW
Homolog
Q56218

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00992.

PDB 16

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 49

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

Compound Similarity (Tanimoto)