Ligand profile

CHEMBL2332554

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 C₃₄H₄₈O₁₁
pchembl 7.89 ~12.9 nM
Mol. weight 632.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332554
UniProt (similar protein)
P04191
pchembl
7.890 (~12.9 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 632.75 Da
LogP (Crippen) 4.97
H-bond donors 0
H-bond acceptors 11
TPSA 144.03 Ų
Rotatable bonds 13
Aromatic rings 0 / 4
Heavy atoms 45
Fraction sp³ C 0.74
Formula C₃₄H₄₈O₁₁

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 144.0
  • −1 ≤ LogP ≤ 5 4.97
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 632.7
  • LogP ≤ 5 4.97
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 144.0
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(C)=O)C[C@H](OC(=O)CCC)[C@]13O[C@]1(C)C(=O)O[C@@H]23
InChI 
InChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChIKey 
ASFJLBLUGLMZKI-FSIHEZPISA-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)