Ligand profile

TLL

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

Bound to: KP13_04789 — hypothetical protein

Via homolog PDB 4u03 UniProt Q9KVG7 Formula C₂₅H₃₂N₈O₉
Mol. weight 588.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TLL
PDB
4u03
UniProt (similar protein)
Q9KVG7
Target protein
KP13_04789

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 588.58 Da
LogP (Crippen) -0.91
H-bond donors 9
H-bond acceptors 11
TPSA 269.17 Ų
Rotatable bonds 14
Aromatic rings 2 / 3
Heavy atoms 42
Fraction sp³ C 0.40
Formula C₂₅H₃₂N₈O₉

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 269.2
  • −1 ≤ LogP ≤ 5 -0.91
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 588.6
  • LogP ≤ 5 -0.91
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 269.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/t14-,15-,16-/m0/s1
InChIKey 
VNEFZDDORGCJSD-JYJNAYRXSA-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
PF21654

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_04789.

PDB 4

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)