Ligand profile

ZINC62001485

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KTW3 Formula C₂₀H₂₅NO₅
Tanimoto 0.74
Mol. weight 359.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC62001485
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 359.42 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 5
TPSA 84.86 Ų
Rotatable bonds 7
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₂₀H₂₅NO₅

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 84.9
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.4
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 84.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NC1CC1)C(=O)OC2
InChI 
InChI=1S/C20H25NO5/c1-11(5-9-16(22)21-13-6-7-13)4-8-14-18(23)17-15(10-26-20(17)24)12(2)19(14)25-3/h4,13,23H,5-10H2,1-3H3,(H,21,22)/b11-4+
InChIKey 
BKWONBYSXSRPSS-NYYWCZLTSA-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)