Ligand profile

CHEMBL1253556

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 C₃₆H₅₆O₁₁
pchembl 7.70 ~20.0 nM
Mol. weight 664.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253556
UniProt (similar protein)
P04191
pchembl
7.700 (~20.0 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 664.83 Da
LogP (Crippen) 4.92
H-bond donors 3
H-bond acceptors 11
TPSA 165.89 Ų
Rotatable bonds 16
Aromatic rings 0 / 3
Heavy atoms 47
Fraction sp³ C 0.78
Formula C₃₆H₅₆O₁₁

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 165.9
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 664.8
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 165.9
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)(O)C[C@H](OC(=O)CCCCCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C36H56O11/c1-8-11-13-15-17-19-25(37)44-24-21-34(6,41)28-27(31-36(24,43)35(7,42)33(40)47-31)23(5)29(46-32(39)22(4)10-3)30(28)45-26(38)20-18-16-14-12-9-2/h10,24,28-31,41-43H,8-9,11-21H2,1-7H3/b22-10-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1
InChIKey 
JKVFSBVRCRYJAF-VXSRQGSSSA-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)