Ligand profile

T8T

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

Bound to: KP13_03062 — putative metal-dependent phosphohydrolase

Via homolog PDB 4bzc UniProt Q9Y3Z3 Formula C₁₀H₁₆N₅O₁₂P₃S
Mol. weight 523.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
T8T
PDB
4bzc
UniProt (similar protein)
Q9Y3Z3
Target protein
KP13_03062

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 523.25 Da
LogP (Crippen) -0.37
H-bond donors 7
H-bond acceptors 13
TPSA 258.64 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.50
Formula C₁₀H₁₆N₅O₁₂P₃S

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 258.6
  • −1 ≤ LogP ≤ 5 -0.37
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 523.2
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 258.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
InChI 
InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
InChIKey 
IOCRYHATDKHWPM-KUFCIHQDSA-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
PF01966

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_03062.

PDB 22

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)