Ligand profile

CHEMBL124794

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00002 — putative transport protein hsrA

Via homolog UniProt P0AEY8 Formula C₂₉H₃₀N₂O₉S
pchembl 6.16 ~691.8 nM
Mol. weight 582.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL124794
UniProt (similar protein)
P0AEY8
pchembl
6.160 (~691.8 nM)
Target protein
KP13_00002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 582.63 Da
LogP (Crippen) 0.42
H-bond donors 6
H-bond acceptors 10
TPSA 204.68 Ų
Rotatable bonds 6
Aromatic rings 2 / 5
Heavy atoms 41
Fraction sp³ C 0.34
Formula C₂₉H₃₀N₂O₉S

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 204.7
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 582.6
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 204.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C[S+]([O-])Cc4ccccc4)C3[C@H](O)C12
InChI 
InChI=1S/C29H30N2O9S/c1-31(2)22-21-24(34)18-15(12-41(40)11-13-7-4-3-5-8-13)14-9-6-10-16(32)17(14)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-10,15,18,21-22,24,32-34,37,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18?,21?,22-,24-,29-,41?/m0/s1
InChIKey 
GCIJODSHNHYEEA-CPOVSRRCSA-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)