Ligand profile

ZINC3869970

Virtual-screening candidate from ZINC.

Bound to: KP13_32230 — Formate dehydrogenase H

Via homolog UniProt P07658 Formula C₁₀H₁₃N₅O₅
Tanimoto 0.52
Mol. weight 283.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3869970
UniProt (similar protein)
P07658
Tanimoto
0.520
Target protein
KP13_32230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.24 Da
LogP (Crippen) -2.69
H-bond donors 5
H-bond acceptors 9
TPSA 159.51 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅O₅

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 159.5
  • −1 ≤ LogP ≤ 5 -2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.2
  • LogP ≤ 5 -2.69
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 159.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6-,9+/m0/s1
InChIKey 
NYHBQMYGNKIUIF-FULWYAMNSA-N

Provenance

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

Method
LigQ sequence
Query
2MD
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)