Ligand profile

ZINC2039285655

Virtual-screening candidate from ZINC.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt P20932 Formula C₂₀H₃₈O₁₁
Tanimoto 1.00
Mol. weight 454.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2039285655
UniProt (similar protein)
P20932
Tanimoto
1.000
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.51 Da
LogP (Crippen) -2.01
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 12
Aromatic rings 0 / 2
Heavy atoms 31
Fraction sp³ C 1.00
Formula C₂₀H₃₈O₁₁

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 178.5
  • −1 ≤ LogP ≤ 5 -2.01
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 454.5
  • LogP ≤ 5 -2.01
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-17(27)15(25)18(12(10-22)30-19)31-20-16(26)14(24)13(23)11(9-21)29-20/h11-27H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1
InChIKey 
MASIZQYHVMQQKI-UKZCORSRSA-N

Provenance

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

Method
LigQ nearest_k
Query
LMT
Homolog
P20932

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_04637.

PDB 41

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

Ligand PDB entry

ChEMBL 100

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)