Ligand profile

ZINC3975718

Virtual-screening candidate from ZINC.

Bound to: KP13_05217 — Methionine aminopeptidase

Via homolog UniProt P53582 Formula C₂₅H₄₂N₂O₈
Tanimoto 1.00
Mol. weight 498.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3975718
UniProt (similar protein)
P53582
Tanimoto
1.000
Target protein
KP13_05217

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.62 Da
LogP (Crippen) 0.57
H-bond donors 5
H-bond acceptors 8
TPSA 154.42 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 35
Fraction sp³ C 0.80
Formula C₂₅H₄₂N₂O₈

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 154.4
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.6
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 154.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChI 
InChI=1S/C25H42N2O8/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)35-24(33)15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+/t16-,17+,18-,19+,20-,21-/m1/s1
InChIKey 
XSYJUVKQRPLTAU-BKMGADMVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4078211
Homolog
P53582

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_05217.

PDB 38

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

Ligand PDB entry

ChEMBL 100

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)