Ligand profile

ZINC828321135

Virtual-screening candidate from ZINC.

Bound to: KP13_05435 — putative permease

Via homolog UniProt D6R8X8 Formula C₁₆H₁₇N₃O₂
Tanimoto 0.67
Mol. weight 283.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC828321135
UniProt (similar protein)
D6R8X8
Tanimoto
0.667
Target protein
KP13_05435

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.33 Da
LogP (Crippen) 1.10
H-bond donors 3
H-bond acceptors 2
TPSA 73.99 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₆H₁₇N₃O₂

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 74.0
  • −1 ≤ LogP ≤ 5 1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1N[C@@H](C2CC2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChI 
InChI=1S/C16H17N3O2/c20-15-13(18-16(21)14(19-15)9-5-6-9)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,8-9,13-14,17H,5-7H2,(H,18,21)(H,19,20)/t13-,14-/m0/s1
InChIKey 
RUPYSMBCOCOYLT-KBPBESRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
I5H
Homolog
D6R8X8

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_05435.

PDB 5

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)