Ligand profile

72C

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog PDB 5lpp UniProt P28720 Formula C₂₀H₂₆N₆O₅
Mol. weight 430.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
72C
PDB
5lpp
UniProt (similar protein)
P28720
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 430.47 Da
LogP (Crippen) 1.25
H-bond donors 4
H-bond acceptors 9
TPSA 149.40 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.55
Formula C₂₀H₂₆N₆O₅

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 149.4
  • −1 ≤ LogP ≤ 5 1.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 430.5
  • LogP ≤ 5 1.25
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 149.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CCc3c4c(cc5c3N=C(NC5=O)N)[nH]c(n4)NC)C
InChI 
InChI=1S/C20H26N6O5/c1-20(2)30-14-11(29-17(28-4)15(14)31-20)6-5-8-12-9(16(27)26-18(21)24-12)7-10-13(8)25-19(22-3)23-10/h7,11,14-15,17H,5-6H2,1-4H3,(H2,22,23,25)(H3,21,24,26,27)/t11-,14-,15-,17-/m1/s1
InChIKey 
VLKGVMAOHRTCMF-BNGXUDDSSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01702

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_02055.

PDB 60

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)