Ligand profile

CHEMBL1253588

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 C₃₅H₅₂O₁₁
pchembl 7.72 ~19.1 nM
Mol. weight 648.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253588
UniProt (similar protein)
P04191
pchembl
7.720 (~19.1 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 648.79 Da
LogP (Crippen) 5.16
H-bond donors 1
H-bond acceptors 11
TPSA 143.89 Ų
Rotatable bonds 12
Aromatic rings 0 / 4
Heavy atoms 46
Fraction sp³ C 0.77
Formula C₃₅H₅₂O₁₁

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 143.9
  • −1 ≤ LogP ≤ 5 5.16
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 648.8
  • LogP ≤ 5 5.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 143.9
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(=O)CCC)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13O
InChI 
InChI=1S/C35H52O11/c1-10-13-14-15-16-18-23(36)41-28-26-25(21(5)27(28)42-30(38)20(4)12-3)29-35(40)22(19-33(26,8)45-24(37)17-11-2)44-32(6,7)46-34(35,9)31(39)43-29/h12,22,26-29,40H,10-11,13-19H2,1-9H3/b20-12-/t22-,26+,27-,28-,29-,33-,34+,35+/m0/s1
InChIKey 
CXZIEDGFHZJIDO-CIAPBTRISA-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

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)