Ligand profile

CHEMBL1253557

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 C₃₆H₅₄O₁₂
pchembl 8.60 ~2.5 nM
Mol. weight 678.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253557
UniProt (similar protein)
P04191
pchembl
8.600 (~2.5 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 678.82 Da
LogP (Crippen) 4.71
H-bond donors 2
H-bond acceptors 12
TPSA 171.96 Ų
Rotatable bonds 15
Aromatic rings 0 / 3
Heavy atoms 48
Fraction sp³ C 0.75
Formula C₃₆H₅₄O₁₂

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 4.71
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 678.8
  • LogP ≤ 5 4.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • 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)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C36H54O12/c1-9-13-14-15-16-19-25(38)45-30-28-27(22(6)29(30)46-32(40)21(5)12-4)31-36(43,35(8,42)33(41)47-31)23(44-24(37)17-10-2)20-34(28,7)48-26(39)18-11-3/h12,23,28-31,42-43H,9-11,13-20H2,1-8H3/b21-12-/t23-,28+,29-,30-,31-,34-,35+,36+/m0/s1
InChIKey 
NICDEABUTXUDDT-QZKSFBAFSA-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)