Ligand profile

CHEMBL1253561

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 C₄₆H₅₈O₁₂
pchembl 7.57 ~26.9 nM
Mol. weight 802.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253561
UniProt (similar protein)
P04191
pchembl
7.570 (~26.9 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 802.96 Da
LogP (Crippen) 6.82
H-bond donors 2
H-bond acceptors 12
TPSA 171.96 Ų
Rotatable bonds 16
Aromatic rings 2 / 5
Heavy atoms 58
Fraction sp³ C 0.54
Formula C₄₆H₅₈O₁₂

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 6.82
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 803.0
  • LogP ≤ 5 6.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • 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)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C46H58O12/c1-8-11-12-13-17-21-35(48)55-40-38-37(29(5)39(40)56-42(50)28(4)10-3)41-46(53,45(7,52)43(51)57-41)33(54-34(47)18-9-2)27-44(38,6)58-36(49)26-30-22-24-32(25-23-30)31-19-15-14-16-20-31/h10,14-16,19-20,22-25,33,38-41,52-53H,8-9,11-13,17-18,21,26-27H2,1-7H3/b28-10-/t33-,38+,39-,40-,41-,44-,45+,46+/m0/s1
InChIKey 
XDSHLRNNHBOXJI-DGKTYNJKSA-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)