Ligand profile

ZINC12997458

Virtual-screening candidate from ZINC.

Bound to: KP13_01195 — putative acid phosphatase

Via homolog UniProt P15309 Formula C₁₅H₁₅N₂O₃P
Tanimoto 0.73
Mol. weight 302.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12997458
UniProt (similar protein)
P15309
Tanimoto
0.730
Target protein
KP13_01195

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.27 Da
LogP (Crippen) 2.52
H-bond donors 3
H-bond acceptors 3
TPSA 93.35 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₂O₃P

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 93.4
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.3
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 93.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc([C@H](NCc2ccccc2)P(=O)(O)O)cc1
InChI 
InChI=1S/C15H15N2O3P/c16-10-12-6-8-14(9-7-12)15(21(18,19)20)17-11-13-4-2-1-3-5-13/h1-9,15,17H,11H2,(H2,18,19,20)/t15-/m1/s1
InChIKey 
JCFZIZYTCYSFRD-OAHLLOKOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL498632
Homolog
P15309

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_01195.

PDB 6

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

Ligand PDB entry

ChEMBL 6

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)