Ligand profile

CHEMBL1253595

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 C₃₇H₅₀O₁₂
pchembl 7.36 ~43.7 nM
Mol. weight 686.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253595
UniProt (similar protein)
P04191
pchembl
7.360 (~43.7 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 686.79 Da
LogP (Crippen) 4.58
H-bond donors 2
H-bond acceptors 12
TPSA 171.96 Ų
Rotatable bonds 13
Aromatic rings 1 / 4
Heavy atoms 49
Fraction sp³ C 0.65
Formula C₃₇H₅₀O₁₂

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 4.58
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 686.8
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 172.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccc(C)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChI 
InChI=1S/C37H50O12/c1-8-10-11-12-13-15-27(40)46-31-29-28(22(4)30(31)47-33(41)24-18-16-21(3)17-19-24)32-37(44,36(7,43)34(42)48-32)25(45-26(39)14-9-2)20-35(29,6)49-23(5)38/h16-19,25,29-32,43-44H,8-15,20H2,1-7H3/t25-,29+,30-,31-,32-,35-,36+,37+/m0/s1
InChIKey 
PFPDLIWWCKWAQA-UFHCJVJASA-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)