Ligand profile

CHEMBL1253559

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 C₃₉H₅₂O₁₂
pchembl 7.81 ~15.5 nM
Mol. weight 712.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253559
UniProt (similar protein)
P04191
pchembl
7.810 (~15.5 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 712.83 Da
LogP (Crippen) 5.22
H-bond donors 2
H-bond acceptors 12
TPSA 171.96 Ų
Rotatable bonds 14
Aromatic rings 1 / 4
Heavy atoms 51
Fraction sp³ C 0.62
Formula C₃₉H₅₂O₁₂

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 172.0
  • −1 ≤ LogP ≤ 5 5.22
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 712.8
  • LogP ≤ 5 5.22
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 172.0
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(=O)c1ccccc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C39H52O12/c1-8-11-12-13-17-21-28(41)48-32-30-29(24(5)31(32)49-34(42)23(4)10-3)33-39(46,38(7,45)36(44)50-33)26(47-27(40)18-9-2)22-37(30,6)51-35(43)25-19-15-14-16-20-25/h10,14-16,19-20,26,30-33,45-46H,8-9,11-13,17-18,21-22H2,1-7H3/b23-10-/t26-,30+,31-,32-,33-,37-,38+,39+/m0/s1
InChIKey 
IPSARTWLPPYJPY-MODQAZCNSA-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)