Ligand profile

CHEMBL2332551

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 C₃₆H₅₃NO₁₁
pchembl 8.77 ~1.7 nM
Mol. weight 675.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332551
UniProt (similar protein)
P04191
pchembl
8.770 (~1.7 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 675.82 Da
LogP (Crippen) 5.18
H-bond donors 1
H-bond acceptors 12
TPSA 156.25 Ų
Rotatable bonds 13
Aromatic rings 0 / 4
Heavy atoms 48
Fraction sp³ C 0.75
Formula C₃₆H₅₃NO₁₁

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 156.3
  • −1 ≤ LogP ≤ 5 5.18
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 675.8
  • LogP ≤ 5 5.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 156.3
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(O)[C@H]2O[C@H]2N=C(C)O[C@]21C
InChI 
InChI=1S/C36H53NO11/c1-10-13-14-15-16-18-26(40)44-30-28-27(21(5)29(30)45-32(41)20(4)12-3)31-36(42,35(9)33(46-31)37-22(6)47-35)24(43-25(39)17-11-2)19-34(28,8)48-23(7)38/h12,24,28-31,33,42H,10-11,13-19H2,1-9H3/b20-12-/t24-,28+,29-,30-,31-,33+,34-,35+,36+/m0/s1
InChIKey 
SQMJSIKUOUSKGN-HQNXNICLSA-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)