Ligand profile

CHEMBL1939727

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₅H₅₆I₂N₁₄O₈
pchembl 6.97 ~107.2 nM
Mol. weight 1054.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939727
UniProt (similar protein)
C3SIU2
pchembl
6.970 (~107.2 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1054.73 Da
LogP (Crippen) -8.59
H-bond donors 8
H-bond acceptors 18
TPSA 296.82 Ų
Rotatable bonds 18
Aromatic rings 4 / 6
Heavy atoms 59
Fraction sp³ C 0.66
Formula C₃₅H₅₆I₂N₁₄O₈

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 -8.59
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1054.7
  • LogP ≤ 5 -8.59
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • 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)NCCCNC(=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/C35H54N14O8.2HI/c1-48(2,14-20-26(52)28(54)34(56-20)46-18-44-24-30(36)40-16-42-32(24)46)12-5-8-22(50)38-10-7-11-39-23(51)9-6-13-49(3,4)15-21-27(53)29(55)35(57-21)47-19-45-25-31(37)41-17-43-33(25)47;;/h16-21,26-29,34-35,52-55H,5-15H2,1-4H3,(H4-2,36,37,38,39,40,41,42,43,50,51);2*1H/t20-,21-,26-,27-,28-,29-,34-,35-;;/m1../s1
InChIKey 
IVSFOCIXXIYRKQ-CLYRIGIUSA-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)