Ligand profile

M9Y

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00305 — Glutathione reductase

Via homolog PDB 6oex UniProt Q389T8 Formula C₃₃H₄₂F₃N₅S
Mol. weight 597.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M9Y
PDB
6oex
UniProt (similar protein)
Q389T8
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 597.80 Da
LogP (Crippen) 6.91
H-bond donors 2
H-bond acceptors 6
TPSA 45.12 Ų
Rotatable bonds 8
Aromatic rings 3 / 6
Heavy atoms 42
Fraction sp³ C 0.61
Formula C₃₃H₄₂F₃N₅S

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 45.1
  • −1 ≤ LogP ≤ 5 6.91
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 597.8
  • LogP ≤ 5 6.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 45.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F
InChI 
InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2
InChIKey 
RQISOXZUFXHDIM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02852' 'PF07992

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 23

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)