Ligand profile

ZINC253534390

Virtual-screening candidate from ZINC.

Bound to: KP13_00773 — DNA-directed RNA polymerase subunit alpha

Via homolog UniProt P0A7Z4 Formula C₂₃H₄₀O₆S
Tanimoto 0.62
Mol. weight 444.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253534390
UniProt (similar protein)
P0A7Z4
Tanimoto
0.618
Target protein
KP13_00773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.63 Da
LogP (Crippen) 2.86
H-bond donors 4
H-bond acceptors 5
TPSA 115.06 Ų
Rotatable bonds 4
Aromatic rings 0 / 4
Heavy atoms 30
Fraction sp³ C 1.00
Formula C₂₃H₄₀O₆S

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 115.1
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C
InChI 
InChI=1S/C23H40O6S/c1-13(7-9-30(27,28)29)16-4-5-17-21-18(12-20(26)23(16,17)3)22(2)8-6-15(24)10-14(22)11-19(21)25/h13-21,24-26H,4-12H2,1-3H3,(H,27,28,29)/t13-,14-,15+,16+,17-,18-,19-,20-,21-,22+,23+/m1/s1
InChIKey 
IFQRFKVUXUJKEV-LLEZRFBJSA-N

Provenance

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

Method
LigQ sequence
Query
1N7
Homolog
P0A7Z4

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_00773.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)