Ligand profile

A22

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

Bound to: KP13_02430 — putative inorganic polyphosphate/ATP-NAD kinase

Via homolog PDB 4dy6 UniProt Q8Y8D7 Formula C₂₀H₂₇N₁₀O₁₆P₃
Mol. weight 756.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A22
PDB
4dy6
UniProt (similar protein)
Q8Y8D7
Target protein
KP13_02430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 756.41 Da
LogP (Crippen) -2.56
H-bond donors 9
H-bond acceptors 22
TPSA 387.44 Ų
Rotatable bonds 12
Aromatic rings 4 / 6
Heavy atoms 49
Fraction sp³ C 0.50
Formula C₂₀H₂₇N₁₀O₁₆P₃

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 387.4
  • −1 ≤ LogP ≤ 5 -2.56
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 756.4
  • LogP ≤ 5 -2.56
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 387.4
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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O)N
InChI 
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(37,38)46-49(39,40)42-2-8-12(32)14(45-47(34,35)36)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey 
JRSFRHPGKHPNEL-XPWFQUROSA-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
PF01513

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_02430.

PDB 51

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

Ligand PDB entry

ChEMBL 3

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)