Ligand profile

ZINC71774763

Virtual-screening candidate from ZINC.

Bound to: KP13_32230 — Formate dehydrogenase H

Via homolog UniProt P07658 Formula C₁₄H₂₁N₆O₈P
Tanimoto 0.59
Mol. weight 432.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71774763
UniProt (similar protein)
P07658
Tanimoto
0.585
Target protein
KP13_32230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.33 Da
LogP (Crippen) -2.23
H-bond donors 5
H-bond acceptors 11
TPSA 198.28 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.64
Formula C₁₄H₂₁N₆O₈P

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 198.3
  • −1 ≤ LogP ≤ 5 -2.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 432.3
  • LogP ≤ 5 -2.23
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 198.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C14H21N6O8P/c15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h6-7,9-10,13,21-22H,1-5H2,(H,24,25)(H3,15,17,18,23)/t7-,9-,10-,13-/m1/s1
InChIKey 
XOYIJFWXUQCONN-QYVSTXNMSA-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)