Ligand profile

AFH

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

Bound to: KP13_00201 — ADP-heptose--LPS heptosyltransferase 2

Via homolog PDB 2h1h UniProt P24173 Formula C₁₇H₂₆FN₅O₁₅P₂
Mol. weight 621.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AFH
PDB
2h1h
UniProt (similar protein)
P24173
Target protein
KP13_00201

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 621.36 Da
LogP (Crippen) -3.58
H-bond donors 9
H-bond acceptors 18
TPSA 311.75 Ų
Rotatable bonds 10
Aromatic rings 2 / 4
Heavy atoms 40
Fraction sp³ C 0.71
Formula C₁₇H₂₆FN₅O₁₅P₂

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 311.7
  • −1 ≤ LogP ≤ 5 -3.58
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 621.4
  • LogP ≤ 5 -3.58
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 311.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)F)O)O)N
InChI 
InChI=1S/C17H26FN5O15P2/c18-7-10(27)11(28)13(5(25)1-24)36-17(7)37-40(32,33)38-39(30,31)34-2-6-9(26)12(29)16(35-6)23-4-22-8-14(19)20-3-21-15(8)23/h3-7,9-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,33)(H2,19,20,21)/t5-,6+,7+,9+,10+,11-,12+,13+,16+,17-/m0/s1
InChIKey 
SUPCMUQXGKOKIM-FJBXLJLUSA-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
PF01075

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_00201.

ZINC 50

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

Compound Similarity (Tanimoto)