Ligand profile

CHEMBL1939723

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₆H₅₆N₁₄O₈
pchembl 7.33 ~46.8 nM
Mol. weight 812.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939723
UniProt (similar protein)
C3SIU2
pchembl
7.330 (~46.8 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 812.93 Da
LogP (Crippen) -1.71
H-bond donors 8
H-bond acceptors 20
TPSA 303.30 Ų
Rotatable bonds 21
Aromatic rings 4 / 6
Heavy atoms 58
Fraction sp³ C 0.67
Formula C₃₆H₅₆N₁₄O₈

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 303.3
  • −1 ≤ LogP ≤ 5 -1.71
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 812.9
  • LogP ≤ 5 -1.71
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 303.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCCCCCNC(=O)CCCN(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
InChI 
InChI=1S/C36H56N14O8/c1-47(15-21-27(53)29(55)35(57-21)49-19-45-25-31(37)41-17-43-33(25)49)13-7-9-23(51)39-11-5-3-4-6-12-40-24(52)10-8-14-48(2)16-22-28(54)30(56)36(58-22)50-20-46-26-32(38)42-18-44-34(26)50/h17-22,27-30,35-36,53-56H,3-16H2,1-2H3,(H,39,51)(H,40,52)(H2,37,41,43)(H2,38,42,44)/t21-,22-,27-,28-,29-,30-,35-,36-/m1/s1
InChIKey 
MFEJXSLVZJXWLU-VCJUVLFBSA-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)