Ligand profile

TUY

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

Bound to: KP13_03274 — Succinyl-CoA ligase [ADP-forming] subunit alpha

Via homolog PDB 6wcv UniProt P53597 Formula C₂₅H₄₀N₇O₂₁P₃S
Mol. weight 899.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TUY
PDB
6wcv
UniProt (similar protein)
P53597
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 899.61 Da
LogP (Crippen) -3.53
H-bond donors 12
H-bond acceptors 22
TPSA 441.39 Ų
Rotatable bonds 22
Aromatic rings 2 / 3
Heavy atoms 57
Fraction sp³ C 0.64
Formula C₂₅H₄₀N₇O₂₁P₃S

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 441.4
  • −1 ≤ LogP ≤ 5 -3.53
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 899.6
  • LogP ≤ 5 -3.53
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 441.4
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)NCCSC(=O)[C@@H]([C@H](C(=O)O)O)O)O
InChI 
InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1
InChIKey 
WLCAXJYUSAHDIC-HNBYOPSBSA-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
PF00549' 'PF02629

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_03274.

PDB 11

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

Ligand PDB entry

ChEMBL 56

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)