Ligand profile

CHEMBL1939724

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₁₉H₃₂IN₇O₄
pchembl 6.82 ~151.4 nM
Mol. weight 549.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939724
UniProt (similar protein)
C3SIU2
pchembl
6.820 (~151.4 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 549.41 Da
LogP (Crippen) -3.59
H-bond donors 4
H-bond acceptors 9
TPSA 148.41 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.68
Formula C₁₉H₃₂IN₇O₄

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 148.4
  • −1 ≤ LogP ≤ 5 -3.59
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 549.4
  • LogP ≤ 5 -3.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 148.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChI 
InChI=1S/C19H31N7O4.HI/c1-4-7-21-13(27)6-5-8-26(2,3)9-12-15(28)16(29)19(30-12)25-11-24-14-17(20)22-10-23-18(14)25;/h10-12,15-16,19,28-29H,4-9H2,1-3H3,(H2-,20,21,22,23,27);1H/t12-,15-,16-,19-;/m1./s1
InChIKey 
FLZBSWRZEYKGRZ-TYPIPZIPSA-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)