Ligand profile

ZINC5493427

Virtual-screening candidate from ZINC.

Bound to: KP13_32218 — Transcription termination factor rho

Via homolog UniProt P0AG30 Formula C₁₀H₁₇N₄O₆P
Tanimoto 0.83
Mol. weight 320.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5493427
UniProt (similar protein)
P0AG30
Tanimoto
0.833
Target protein
KP13_32218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.24 Da
LogP (Crippen) -1.46
H-bond donors 4
H-bond acceptors 7
TPSA 162.66 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.60
Formula C₁₀H₁₇N₄O₆P

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 162.7
  • −1 ≤ LogP ≤ 5 -1.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.2
  • LogP ≤ 5 -1.46
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 162.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2C[C@H](O)[C@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O
InChI 
InChI=1S/C10H17N4O6P/c1-5-3-14(10(17)13-9(5)16)8-2-6(15)7(20-8)4-19-21(11,12)18/h3,6-8,15H,2,4H2,1H3,(H4,11,12,18)(H,13,16,17)/t6-,7-,8-/m0/s1
InChIKey 
GGXNNWRBOBCCJD-FXQIFTODSA-N

Provenance

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

Method
LigQ sequence
Query
DT
Homolog
P0AG30

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_32218.

PDB 11

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)