Ligand profile

CHEMBL1939725

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₄H₆₉I₂N₁₇O₉
pchembl 7.30 ~50.1 nM
Mol. weight 1233.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939725
UniProt (similar protein)
C3SIU2
pchembl
7.300 (~50.1 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1233.95 Da
LogP (Crippen) -7.51
H-bond donors 8
H-bond acceptors 22
TPSA 336.76 Ų
Rotatable bonds 21
Aromatic rings 5 / 8
Heavy atoms 72
Fraction sp³ C 0.68
Formula C₄₄H₆₉I₂N₁₇O₉

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 336.8
  • −1 ≤ LogP ≤ 5 -7.51
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1234.0
  • LogP ≤ 5 -7.51
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 336.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=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/C44H67N17O9.2HI/c1-60(2,20-28-35(64)37(66)43(69-28)57-24-53-33-39(45)49-22-51-41(33)57)17-8-12-30(62)47-14-16-59-26-10-6-5-7-11-27(32(26)55-56-59)68-19-15-48-31(63)13-9-18-61(3,4)21-29-36(65)38(67)44(70-29)58-25-54-34-40(46)50-23-52-42(34)58;;/h22-25,27-29,35-38,43-44,64-67H,5-21H2,1-4H3,(H4-2,45,46,47,48,49,50,51,52,62,63);2*1H/t27?,28-,29-,35-,36-,37-,38-,43-,44-;;/m1../s1
InChIKey 
IPTZBAHYWRVALJ-GYHDBSHOSA-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)