Ligand profile

ZINC238950261

Virtual-screening candidate from ZINC.

Bound to: KP13_03796 — dTDP-4-dehydrorhamnose reductase in cps region

Via homolog UniProt Q9NZL9 Formula C₂₁H₂₉N₇O₁₇P₃⁺
Tanimoto 0.65
Mol. weight 744.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238950261
UniProt (similar protein)
Q9NZL9
Tanimoto
0.652
Target protein
KP13_03796

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 744.42 Da
LogP (Crippen) -2.90
H-bond donors 9
H-bond acceptors 18
TPSA 364.79 Ų
Rotatable bonds 13
Aromatic rings 3 / 5
Heavy atoms 48
Fraction sp³ C 0.48
Formula C₂₁H₂₉N₇O₁₇P₃⁺

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 364.8
  • −1 ≤ LogP ≤ 5 -2.90
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 744.4
  • LogP ≤ 5 -2.90
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 364.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@@H]2O)c1
InChI 
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11+,13-,14-,15+,16-,20-,21+/m1/s1
InChIKey 
XJLXINKUBYWONI-MSQPJHSLSA-O

Provenance

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

Method
LigQ nearest_k
Query
TXP
Homolog
Q9NZL9

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_03796.

PDB 3

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 49

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

Compound Similarity (Tanimoto)