Ligand profile

CHEMBL1939726

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₆H₇₃I₂N₁₇O₉
pchembl 7.38 ~41.7 nM
Mol. weight 1262.01 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939726
UniProt (similar protein)
C3SIU2
pchembl
7.380 (~41.7 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1262.01 Da
LogP (Crippen) -6.73
H-bond donors 8
H-bond acceptors 22
TPSA 336.76 Ų
Rotatable bonds 23
Aromatic rings 5 / 8
Heavy atoms 74
Fraction sp³ C 0.70
Formula C₄₆H₇₃I₂N₁₇O₉

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 -6.73
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1262.0
  • LogP ≤ 5 -6.73
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • 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)NCCCCn1nnc2c1CCCCCC2OCCNC(=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/C46H71N17O9.2HI/c1-62(2,22-30-37(66)39(68)45(71-30)59-26-55-35-41(47)51-24-53-43(35)59)19-10-14-32(64)49-16-8-9-18-61-28-12-6-5-7-13-29(34(28)57-58-61)70-21-17-50-33(65)15-11-20-63(3,4)23-31-38(67)40(69)46(72-31)60-27-56-36-42(48)52-25-54-44(36)60;;/h24-27,29-31,37-40,45-46,66-69H,5-23H2,1-4H3,(H4-2,47,48,49,50,51,52,53,54,64,65);2*1H/t29?,30-,31-,37-,38-,39-,40-,45-,46-;;/m1../s1
InChIKey 
MLVBMAOQDBKZEB-DHCWPZGNSA-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)