Ligand profile

TI8

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

Bound to: KP13_01981 — Chaperone protein dnaK

Via homolog PDB 5mkr UniProt P0DMV8 Formula C₂₂H₂₅ClN₆O₅
Mol. weight 488.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TI8
PDB
5mkr
UniProt (similar protein)
P0DMV8
Target protein
KP13_01981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.93 Da
LogP (Crippen) 1.80
H-bond donors 4
H-bond acceptors 11
TPSA 157.64 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.36
Formula C₂₂H₂₅ClN₆O₅

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 157.6
  • −1 ≤ LogP ≤ 5 1.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 488.9
  • LogP ≤ 5 1.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 157.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(=O)OCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O
InChI 
InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
InChIKey 
XOSUZIPWVSJZRF-HAXDFEGKSA-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
PF00012

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_01981.

PDB 19

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

Ligand PDB entry

ChEMBL 100

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)