Ligand profile

ZINC4099039

Virtual-screening candidate from ZINC.

Bound to: KP13_32218 — Transcription termination factor rho

Via homolog UniProt P0AG30 Formula C₁₂H₁₈N₂O₇
Tanimoto 1.00
Mol. weight 302.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4099039
UniProt (similar protein)
P0AG30
Tanimoto
1.000
Target protein
KP13_32218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.28 Da
LogP (Crippen) -3.30
H-bond donors 6
H-bond acceptors 7
TPSA 148.35 Ų
Rotatable bonds 3
Aromatic rings 0 / 3
Heavy atoms 21
Fraction sp³ C 0.67
Formula C₁₂H₁₈N₂O₇

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 148.3
  • −1 ≤ LogP ≤ 5 -3.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 302.3
  • LogP ≤ 5 -3.30
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 148.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1CCO[C@]2([C@H](O)[C@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O
InChI 
InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11-,12+/m1/s1
InChIKey 
WOUDXEYYJPOSNE-PUYANOKMSA-N

Provenance

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

Method
LigQ sequence
Query
BCM
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)