Ligand profile

ZINC3874398

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₂₁H₃₁N₃O₅S
Tanimoto 0.53
Mol. weight 437.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3874398
UniProt (similar protein)
P07012
Tanimoto
0.532
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.56 Da
LogP (Crippen) 1.20
H-bond donors 4
H-bond acceptors 5
TPSA 124.60 Ų
Rotatable bonds 14
Aromatic rings 1 / 1
Heavy atoms 30
Fraction sp³ C 0.52
Formula C₂₁H₃₁N₃O₅S

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 124.6
  • −1 ≤ LogP ≤ 5 1.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 437.6
  • LogP ≤ 5 1.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m1/s1
InChIKey 
PRQROPMIIGLWRP-KZNAEPCWSA-N

Provenance

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

Method
LigQ nearest_k
Query
FME
Homolog
P07012

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_01463.

PDB 1

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)