Ligand profile

ZINC8618623

Virtual-screening candidate from ZINC.

Bound to: KP13_32230 — Formate dehydrogenase H

Via homolog UniProt P07658 Formula C₁₀H₁₅N₅O₁₀P₂S
Tanimoto 0.53
Mol. weight 459.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8618623
UniProt (similar protein)
P07658
Tanimoto
0.530
Target protein
KP13_32230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.27 Da
LogP (Crippen) -1.46
H-bond donors 7
H-bond acceptors 13
TPSA 232.60 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₁₀P₂S

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 232.6
  • −1 ≤ LogP ≤ 5 -1.46
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 459.3
  • LogP ≤ 5 -1.46
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 232.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(S)c2ncn([C@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1
InChI 
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5+,6-,9-/m0/s1
InChIKey 
IUTNWRFYTFZSEK-HFXAWCPLSA-N

Provenance

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

Method
LigQ sequence
Query
MGD
Homolog
P07658

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_32230.

PDB 11

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)