Ligand profile

ZINC1857532075

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KTW3 Formula C₂₂H₂₉NO₅
Tanimoto 0.74
Mol. weight 387.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857532075
UniProt (similar protein)
Q9KTW3
Tanimoto
0.737
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 387.48 Da
LogP (Crippen) 3.66
H-bond donors 1
H-bond acceptors 5
TPSA 76.07 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.55
Formula C₂₂H₂₉NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.1
  • −1 ≤ LogP ≤ 5 3.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 387.5
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 76.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)N1CCCCC1)C(=O)OC2
InChI 
InChI=1S/C22H29NO5/c1-14(8-10-18(24)23-11-5-4-6-12-23)7-9-16-20(25)19-17(13-28-22(19)26)15(2)21(16)27-3/h7,25H,4-6,8-13H2,1-3H3
InChIKey 
LYZXYXICADOGGA-UHFFFAOYSA-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)