Ligand profile

ZINC218579414

Virtual-screening candidate from ZINC.

Bound to: KP13_01854 — Poly(A) polymerase

Via homolog UniProt A0A1C7DQ98 Formula C₉H₁₆N₃O₁₃P₃S
Tanimoto 0.63
Mol. weight 499.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218579414
UniProt (similar protein)
A0A1C7DQ98
Tanimoto
0.633
Target protein
KP13_01854

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.22 Da
LogP (Crippen) -0.84
H-bond donors 7
H-bond acceptors 13
TPSA 253.35 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.56
Formula C₉H₁₆N₃O₁₃P₃S

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 253.3
  • −1 ≤ LogP ≤ 5 -0.84
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 499.2
  • LogP ≤ 5 -0.84
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 253.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=S)n1
InChI 
InChI=1S/C9H16N3O13P3S/c10-5-1-2-12(9(29)11-5)8-7(14)6(13)4(23-8)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,18,19)(H,20,21)(H2,10,11,29)(H2,15,16,17)/t4-,6+,7-,8-/m1/s1
InChIKey 
WJUFDWJKJXOYSB-PXBUCIJWSA-N

Provenance

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

Method
LigQ nearest_k
Query
2TM
Homolog
A0A1C7DQ98

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_01854.

PDB 4

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)