Ligand profile

CHEMBL2332104

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 C₃₆H₅₂O₁₃
pchembl 8.59 ~2.6 nM
Mol. weight 692.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332104
UniProt (similar protein)
P04191
pchembl
8.590 (~2.6 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 692.80 Da
LogP (Crippen) 4.50
H-bond donors 1
H-bond acceptors 13
TPSA 178.03 Ų
Rotatable bonds 14
Aromatic rings 0 / 3
Heavy atoms 49
Fraction sp³ C 0.72
Formula C₃₆H₅₂O₁₃

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 178.0
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 692.8
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 178.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C36H52O13/c1-10-13-14-15-16-18-26(40)45-30-28-27(21(5)29(30)46-32(41)20(4)12-3)31-36(49-23(7)38,35(9,43)33(42)47-31)24(44-25(39)17-11-2)19-34(28,8)48-22(6)37/h12,24,28-31,43H,10-11,13-19H2,1-9H3/b20-12-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1
InChIKey 
GMIIFQPLBPYVHM-WZVYUBMSSA-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' 'PF00689' '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)