Ligand profile

TGT

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

Bound to: KP13_01361 — DNA-directed RNA polymerase subunit beta'

Via homolog PDB 2be5 UniProt Q8RQE8 Formula C₁₁H₁₇N₂O₁₁PS
Mol. weight 416.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TGT
PDB
2be5
UniProt (similar protein)
Q8RQE8
Target protein
KP13_01361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.30 Da
LogP (Crippen) -3.13
H-bond donors 6
H-bond acceptors 10
TPSA 228.93 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 26
Fraction sp³ C 0.73
Formula C₁₁H₁₇N₂O₁₁PS

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 228.9
  • −1 ≤ LogP ≤ 5 -3.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 416.3
  • LogP ≤ 5 -3.13
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 228.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N
InChI 
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1
InChIKey 
UVAAUIDYGIWLMB-HGNFPZBQSA-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
PF00562' 'PF00623' 'PF04983' 'PF05000

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_01361.

PDB 34

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)