Ligand profile

CHEMBL1253589

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 C₄₀H₆₀O₁₃
pchembl 7.96 ~11.0 nM
Mol. weight 748.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253589
UniProt (similar protein)
P04191
pchembl
7.960 (~11.0 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 748.91 Da
LogP (Crippen) 6.06
H-bond donors 1
H-bond acceptors 13
TPSA 178.03 Ų
Rotatable bonds 18
Aromatic rings 0 / 3
Heavy atoms 53
Fraction sp³ C 0.75
Formula C₄₀H₆₀O₁₃

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 178.0
  • −1 ≤ LogP ≤ 5 6.06
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 748.9
  • LogP ≤ 5 6.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 178.0
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)OC(=O)CCC
InChI 
InChI=1S/C40H60O13/c1-10-15-16-17-18-22-28(42)49-34-32-31(25(7)33(34)50-36(45)24(6)14-5)35-40(47,39(9,37(46)51-35)53-30(44)21-13-4)26(48-27(41)19-11-2)23-38(32,8)52-29(43)20-12-3/h14,26,32-35,47H,10-13,15-23H2,1-9H3/b24-14-/t26-,32+,33-,34-,35-,38-,39+,40+/m0/s1
InChIKey 
HNPKZMPFTORRQD-NGBXUZPPSA-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)