Ligand profile

ACQ

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

Bound to: VK055_4808 — folyl-polyglutamate synthetase

Via homolog PDB 1jbw UniProt P15925 Formula C₁₁H₁₉N₅O₁₅P₄
Mol. weight 585.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ACQ
PDB
1jbw
UniProt (similar protein)
P15925
Target protein
VK055_4808

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 585.19 Da
LogP (Crippen) -1.40
H-bond donors 8
H-bond acceptors 15
TPSA 316.43 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 35
Fraction sp³ C 0.55
Formula C₁₁H₁₉N₅O₁₅P₄

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 316.4
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 585.2
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 316.4
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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
InChI 
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKey 
ARRGHMSEJJFDME-IOSLPCCCSA-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
PF02875' 'PF08245

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_4808.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)