Ligand profile

ZINC100058975

Virtual-screening candidate from ZINC.

Bound to: KP13_00305 — Glutathione reductase

Via homolog UniProt Q389T8 Formula C₁₇H₁₅BrN₂O₂
Tanimoto 0.80
Mol. weight 359.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100058975
UniProt (similar protein)
Q389T8
Tanimoto
0.796
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 359.22 Da
LogP (Crippen) 3.99
H-bond donors 1
H-bond acceptors 3
TPSA 52.90 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.18
Formula C₁₇H₁₅BrN₂O₂

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 52.9
  • −1 ≤ LogP ≤ 5 3.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.2
  • LogP ≤ 5 3.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 52.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(Br)cc2[C@H](c2ccccc2)N1CC(=O)O
InChI 
InChI=1S/C17H15BrN2O2/c1-11-19-15-8-7-13(18)9-14(15)17(20(11)10-16(21)22)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,21,22)/t17-/m0/s1
InChIKey 
MJSQQOFQNKKYSK-KRWDZBQOSA-N

Provenance

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

Method
LigQ nearest_k
Query
WP5
Homolog
Q389T8

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_00305.

PDB 24

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

Ligand PDB entry

ChEMBL 2

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)