Ligand profile

CHEMBL1928286

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2426 — 2-amino-4-hydroxy-6- hydroxymethyldihydropteridine diphosphokinase

Via homolog UniProt P26281 Formula C₁₇H₂₂N₁₀O₁₇P₄
pchembl 6.36 ~436.5 nM
Mol. weight 762.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1928286
UniProt (similar protein)
P26281
pchembl
6.360 (~436.5 nM)
Target protein
VK055_2426

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 762.31 Da
LogP (Crippen) -1.68
H-bond donors 9
H-bond acceptors 22
TPSA 412.21 Ų
Rotatable bonds 13
Aromatic rings 4 / 5
Heavy atoms 48
Fraction sp³ C 0.35
Formula C₁₇H₂₂N₁₀O₁₇P₄

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 412.2
  • −1 ≤ LogP ≤ 5 -1.68
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 762.3
  • LogP ≤ 5 -1.68
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 412.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
InChI 
InChI=1S/C17H22N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-5,7,10-11,16,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
InChIKey 
KGQUYNXSNQRMDB-SUGPNEFASA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01288

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2426.

PDB 28

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

Ligand PDB entry

ChEMBL 20

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)