Ligand profile

CHEMBL1939728

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₈H₆₂I₂N₁₄O₈
pchembl 7.29 ~51.3 nM
Mol. weight 1096.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939728
UniProt (similar protein)
C3SIU2
pchembl
7.290 (~51.3 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1096.81 Da
LogP (Crippen) -7.42
H-bond donors 8
H-bond acceptors 18
TPSA 296.82 Ų
Rotatable bonds 21
Aromatic rings 4 / 6
Heavy atoms 62
Fraction sp³ C 0.68
Formula C₃₈H₆₂I₂N₁₄O₈

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 296.8
  • −1 ≤ LogP ≤ 5 -7.42
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1096.8
  • LogP ≤ 5 -7.42
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 296.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
InChI 
InChI=1S/C38H60N14O8.2HI/c1-51(2,17-23-29(55)31(57)37(59-23)49-21-47-27-33(39)43-19-45-35(27)49)15-9-11-25(53)41-13-7-5-6-8-14-42-26(54)12-10-16-52(3,4)18-24-30(56)32(58)38(60-24)50-22-48-28-34(40)44-20-46-36(28)50;;/h19-24,29-32,37-38,55-58H,5-18H2,1-4H3,(H4-2,39,40,41,42,43,44,45,46,53,54);2*1H/t23-,24-,29-,30-,31-,32-,37-,38-;;/m1../s1
InChIKey 
KAOTYCNYTUTTQG-SRPCAPLNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF01340

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_00571.

ChEMBL 21

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)