Ligand profile

H64

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 1zw9 UniProt P02829 Formula C₁₈H₂₁BrN₆O₂S
Mol. weight 465.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
H64
PDB
1zw9
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.38 Da
LogP (Crippen) 3.44
H-bond donors 2
H-bond acceptors 9
TPSA 100.11 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.39
Formula C₁₈H₂₁BrN₆O₂S

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 100.1
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 465.4
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 100.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4
InChI 
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey 
MWGWLDJLENCVRQ-UHFFFAOYSA-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
PF02518

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_32123.

PDB 27

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

Ligand PDB entry

ChEMBL 6

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)