Ligand profile

CHEMBL1939714

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₂₃H₃₃IN₈O₄
pchembl 7.44 ~36.3 nM
Mol. weight 612.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939714
UniProt (similar protein)
C3SIU2
pchembl
7.440 (~36.3 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 612.47 Da
LogP (Crippen) -3.86
H-bond donors 5
H-bond acceptors 10
TPSA 174.43 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.48
Formula C₂₃H₃₃IN₈O₄

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 174.4
  • −1 ≤ LogP ≤ 5 -3.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 612.5
  • LogP ≤ 5 -3.86
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 174.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChI 
InChI=1S/C23H32N8O4.HI/c1-31(2,9-8-15(24)22(34)26-10-14-6-4-3-5-7-14)11-16-18(32)19(33)23(35-16)30-13-29-17-20(25)27-12-28-21(17)30;/h3-7,12-13,15-16,18-19,23,32-33H,8-11,24H2,1-2H3,(H2-,25,26,27,28,34);1H/t15-,16+,18+,19+,23+;/m0./s1
InChIKey 
XUSQXVVAPHZUGO-KCXUFOHNSA-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)