Ligand profile

CHEMBL334080

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00002 — putative transport protein hsrA

Via homolog UniProt P0AEY8 Formula C₃₂H₄₁N₃O₉S
pchembl 6.00 ~1.0 µM
Mol. weight 643.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL334080
UniProt (similar protein)
P0AEY8
pchembl
6.000 (~1.0 µM)
Target protein
KP13_00002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 643.76 Da
LogP (Crippen) 1.07
H-bond donors 6
H-bond acceptors 12
TPSA 180.10 Ų
Rotatable bonds 7
Aromatic rings 1 / 6
Heavy atoms 45
Fraction sp³ C 0.59
Formula C₃₂H₄₁N₃O₉S

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 180.1
  • −1 ≤ LogP ≤ 5 1.07
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 643.8
  • LogP ≤ 5 1.07
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 180.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)C3[C@H](O)C12
InChI 
InChI=1S/C32H41N3O9S/c1-34(2)25-24-27(38)21-18(14-45-16-6-3-4-7-16)17-8-5-9-19(36)20(17)26(37)22(21)29(40)32(24,43)30(41)23(28(25)39)31(42)33-15-35-10-12-44-13-11-35/h5,8-9,16,18,21,24-25,27,36-38,41,43H,3-4,6-7,10-15H2,1-2H3,(H,33,42)/t18-,21?,24?,25-,27-,32-/m0/s1
InChIKey 
PRNVBFLAWFGYMZ-VIGVJPASSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF07690

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_00002.

PDB 5

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

Ligand PDB entry

ChEMBL 22

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)