Ligand profile

CHEMBL2332553

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 C₃₉H₅₉NO₁₂
pchembl 7.10 ~79.4 nM
Mol. weight 733.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332553
UniProt (similar protein)
P04191
pchembl
7.100 (~79.4 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 733.90 Da
LogP (Crippen) 5.59
H-bond donors 1
H-bond acceptors 13
TPSA 165.48 Ų
Rotatable bonds 17
Aromatic rings 0 / 4
Heavy atoms 52
Fraction sp³ C 0.77
Formula C₃₉H₅₉NO₁₂

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 165.5
  • −1 ≤ LogP ≤ 5 5.59
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 733.9
  • LogP ≤ 5 5.59
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 165.5
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(CCOCC)O[C@]21C
InChI 
InChI=1S/C39H59NO12/c1-10-14-15-16-17-19-29(43)48-33-31-30(24(6)32(33)49-35(44)23(5)12-3)34-39(45,38(9)36(50-34)40-27(52-38)20-21-46-13-4)26(47-28(42)18-11-2)22-37(31,8)51-25(7)41/h12,26,31-34,36,45H,10-11,13-22H2,1-9H3/b23-12-/t26-,31+,32-,33-,34-,36+,37-,38+,39+/m0/s1
InChIKey 
USQZBMKYUHMTCG-PMWCPBRVSA-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)