Ligand profile

CHEMBL1939717

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₁₈H₂₉N₇O₄
pchembl 6.00 ~1.0 µM
Mol. weight 407.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939717
UniProt (similar protein)
C3SIU2
pchembl
6.000 (~1.0 µM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.48 Da
LogP (Crippen) -0.73
H-bond donors 4
H-bond acceptors 10
TPSA 151.65 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.67
Formula C₁₈H₂₉N₇O₄

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 151.7
  • −1 ≤ LogP ≤ 5 -0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.5
  • LogP ≤ 5 -0.73
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 151.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H29N7O4/c1-3-6-20-12(26)5-4-7-24(2)8-11-14(27)15(28)18(29-11)25-10-23-13-16(19)21-9-22-17(13)25/h9-11,14-15,18,27-28H,3-8H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChIKey 
VQBLFZWWKHYKDU-XKLVTHTNSA-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)