Ligand profile

ZINC4743772

Virtual-screening candidate from ZINC.

Bound to: KP13_32230 — Formate dehydrogenase H

Via homolog UniProt P07658 Formula C₁₁H₁₅N₅O₇S
Tanimoto 0.54
Mol. weight 361.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4743772
UniProt (similar protein)
P07658
Tanimoto
0.544
Target protein
KP13_32230

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.34 Da
LogP (Crippen) -2.70
H-bond donors 4
H-bond acceptors 11
TPSA 182.65 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₇S

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 182.6
  • −1 ≤ LogP ≤ 5 -2.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 361.3
  • LogP ≤ 5 -2.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 182.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C11H15N5O7S/c1-24(20,21)22-2-4-6(17)7(18)10(23-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10+/m0/s1
InChIKey 
MUNZWIZCPMJHOK-SXVXDFOESA-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)