Ligand profile

CHEMBL5268892

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03016 — putative ATPase, P-type, K/Mg/Cd/Cu/Zn/Na/Ca/Na/H-transporter

Via homolog UniProt P04191 Formula C₃₄H₅₂O₁₁
pchembl 7.75 ~17.8 nM
Mol. weight 636.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5268892
UniProt (similar protein)
P04191
pchembl
7.750 (~17.8 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 636.78 Da
LogP (Crippen) 3.63
H-bond donors 3
H-bond acceptors 11
TPSA 142.37 Ų
Rotatable bonds 8
Aromatic rings 0 / 4
Heavy atoms 45
Fraction sp³ C 0.68
Formula C₃₄H₅₂O₁₁

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 142.4
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 636.8
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 142.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/C/C(C)=C\[C@H]1C[C@H]2C=C[C@H](C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)CC(=O)O1)OO2
InChI 
InChI=1S/C34H52O11/c1-7-8-10-21(2)16-27-18-26-14-13-25(44-45-26)17-22(3)15-23(4)28(39-5)12-9-11-24(19-30(36)41-27)42-34-32(38)33(40-6)31(37)29(20-35)43-34/h7-9,11,13-16,22,24-29,31-35,37-38H,10,12,17-20H2,1-6H3/b8-7+,11-9+,21-16-,23-15+/t22-,24-,25-,26-,27+,28+,29-,31-,32-,33+,34-/m1/s1
InChIKey 
DOHISILMGRURNG-KIUKYKQOSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00122' 'PF00690

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_03016.

PDB 27

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

Ligand PDB entry

ChEMBL 29

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)