Ligand profile

UT7

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

Bound to: VK055_1376 — 3-oxoacyl-[acyl-carrier-] synthase III family protein

Via homolog PDB 6x7r UniProt P0A6R0 Formula C₂₁H₃₆N₇O₁₇P₃
Mol. weight 751.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UT7
PDB
6x7r
UniProt (similar protein)
P0A6R0
Target protein
VK055_1376

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 751.47 Da
LogP (Crippen) -2.60
H-bond donors 10
H-bond acceptors 18
TPSA 366.79 Ų
Rotatable bonds 18
Aromatic rings 2 / 3
Heavy atoms 48
Fraction sp³ C 0.67
Formula C₂₁H₃₆N₇O₁₇P₃

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 366.8
  • −1 ≤ LogP ≤ 5 -2.60
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 751.5
  • LogP ≤ 5 -2.60
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 366.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCO)O
InChI 
InChI=1S/C21H36N7O17P3/c1-21(2,16(32)19(33)24-4-3-12(30)23-5-6-29)8-42-48(39,40)45-47(37,38)41-7-11-15(44-46(34,35)36)14(31)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,29,31-32H,3-8H2,1-2H3,(H,23,30)(H,24,33)(H,37,38)(H,39,40)(H2,22,25,26)(H2,34,35,36)/t11-,14-,15-,16+,20-/m1/s1
InChIKey 
JHUGPYYCEXFQAL-IBOSZNHHSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF08541' 'PF08545

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_1376.

PDB 14

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

Ligand PDB entry

ChEMBL 22

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)