Ligand profile

ZINC218760743

Virtual-screening candidate from ZINC.

Bound to: KP13_01017 — Lysine-arginine-ornithine-binding periplasmic protein

Via homolog UniProt P35120 Formula C₁₄H₂₀N₆O₂
Tanimoto 0.56
Mol. weight 304.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218760743
UniProt (similar protein)
P35120
Tanimoto
0.560
Target protein
KP13_01017

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.35 Da
LogP (Crippen) 0.81
H-bond donors 4
H-bond acceptors 6
TPSA 115.82 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.43
Formula C₁₄H₂₀N₆O₂

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 115.8
  • −1 ≤ LogP ≤ 5 0.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.4
  • LogP ≤ 5 0.81
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Nc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1
InChI 
InChI=1S/C14H20N6O2/c1-9(2)20-14-17-5-10(6-18-14)4-16-12(13(21)22)3-11-7-15-8-19-11/h5-9,12,16H,3-4H2,1-2H3,(H,15,19)(H,21,22)(H,17,18,20)/t12-/m1/s1
InChIKey 
MEFQWIAYBFJTPV-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
AOZ
Homolog
P35120

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_01017.

PDB 8

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)