Ligand profile

ZINC13552119

Virtual-screening candidate from ZINC.

Bound to: KP13_32232 — Formate dehydrogenase, nitrate-inducible, major subunit

Via homolog UniProt P24183 Formula C₉H₁₉O₇P
Tanimoto 0.60
Mol. weight 270.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13552119
UniProt (similar protein)
P24183
Tanimoto
0.600
Target protein
KP13_32232

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.22 Da
LogP (Crippen) 0.58
H-bond donors 3
H-bond acceptors 5
TPSA 113.29 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.89
Formula C₉H₁₉O₇P

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 113.3
  • −1 ≤ LogP ≤ 5 0.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.2
  • LogP ≤ 5 0.58
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChI 
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m1/s1
InChIKey 
FIMVTNBZKNVWDN-MRVPVSSYSA-N

Provenance

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

Method
LigQ sequence
Query
CDL
Homolog
P24183

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_32232.

PDB 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)