Ligand profile

ZINC6476653

Virtual-screening candidate from ZINC.

Bound to: KP13_01394 — Protein pemK

Via homolog UniProt P0AE70 Formula C₂₁H₁₃FN₄O₃
Tanimoto 0.68
Mol. weight 388.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6476653
UniProt (similar protein)
P0AE70
Tanimoto
0.677
Target protein
KP13_01394

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.36 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 6
TPSA 91.73 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 29
Fraction sp³ C 0.10
Formula C₂₁H₁₃FN₄O₃

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 91.7
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.4
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1
InChI 
InChI=1S/C21H13FN4O3/c22-12-5-3-6-13(10-12)26-20(28)16-17(24-25-18(16)21(26)29)19(27)15-9-8-11-4-1-2-7-14(11)23-15/h1-10,16,18,25H/t16-,18+/m1/s1
InChIKey 
OZGDKMAFVLIRSB-AEFFLSMTSA-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)