Ligand profile

ZINC13544781

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P24183 Formula C₂₂H₄₅NO₈P⁺
Tanimoto 0.58
Mol. weight 482.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13544781
UniProt (similar protein)
P24183
Tanimoto
0.585
Target protein
KP13_32232

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.58 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 7
TPSA 108.36 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 32
Fraction sp³ C 0.91
Formula C₂₂H₄₅NO₈P⁺

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 108.4
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.6
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChI 
InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m0/s1
InChIKey 
RBFSPQDASPEAID-FQEVSTJZSA-O

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)