Ligand profile

ZINC100671216

Virtual-screening candidate from ZINC.

Bound to: KP13_01394 — Protein pemK

Via homolog UniProt P0AE70 Formula C₁₇H₁₀N₆O₃
Tanimoto 0.66
Mol. weight 346.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100671216
UniProt (similar protein)
P0AE70
Tanimoto
0.656
Target protein
KP13_01394

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.31 Da
LogP (Crippen) 0.05
H-bond donors 1
H-bond acceptors 8
TPSA 128.41 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.12
Formula C₁₇H₁₀N₆O₃

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 128.4
  • −1 ≤ LogP ≤ 5 0.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.3
  • LogP ≤ 5 0.05
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 128.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)c4cnccn4)[C@H]3C2=O)cc1
InChI 
InChI=1S/C17H10N6O3/c18-7-9-1-3-10(4-2-9)23-16(25)12-13(21-22-14(12)17(23)26)15(24)11-8-19-5-6-20-11/h1-6,8,12,14,22H/t12-,14+/m1/s1
InChIKey 
BYHZHBASVVATNA-OCCSQVGLSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1324227
Homolog
P0AE70

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_01394.

PDB 2

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

Ligand PDB entry

ChEMBL 1

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)