Ligand profile

ZINC77311507

Virtual-screening candidate from ZINC.

Bound to: KP13_00869 — Inosine-5'-monophosphate dehydrogenase

Via homolog UniProt Q9KTW3 Formula C₂₂H₂₈O₈
Tanimoto 0.77
Mol. weight 420.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77311507
UniProt (similar protein)
Q9KTW3
Tanimoto
0.768
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.46 Da
LogP (Crippen) 3.66
H-bond donors 2
H-bond acceptors 6
TPSA 119.36 Ų
Rotatable bonds 12
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₂₂H₂₈O₈

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 119.4
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.5
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 119.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c2c(c(OCCCCC(=O)O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChI 
InChI=1S/C22H28O8/c1-13(8-10-18(25)26)7-9-15-20(28-3)14(2)16-12-30-22(27)19(16)21(15)29-11-5-4-6-17(23)24/h7H,4-6,8-12H2,1-3H3,(H,23,24)(H,25,26)/b13-7+
InChIKey 
PFECETFRFNZFKJ-NTUHNPAUSA-N

Provenance

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

Method
LigQ nearest_k
Query
MOA
Homolog
Q9KTW3

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_00869.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 19

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)