Ligand profile

TS2

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

Bound to: KP13_00305 — Glutathione reductase

Via homolog PDB 3grt UniProt P00390 Formula C₂₇H₄₇N₉O₁₀S₂
Mol. weight 721.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TS2
PDB
3grt
UniProt (similar protein)
P00390
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 721.86 Da
LogP (Crippen) -4.04
H-bond donors 11
H-bond acceptors 13
TPSA 313.27 Ų
Rotatable bonds 10
Aromatic rings 0 / 1
Heavy atoms 48
Fraction sp³ C 0.70
Formula C₂₇H₄₇N₉O₁₀S₂

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 313.3
  • −1 ≤ LogP ≤ 5 -4.04
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 721.9
  • LogP ≤ 5 -4.04
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 313.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
InChI 
InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
InChIKey 
LZMSXDHGHZKXJD-VJANTYMQSA-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

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)