Ligand profile

CHEMBL1939720

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₂H₄₈N₁₄O₈
pchembl 6.16 ~691.8 nM
Mol. weight 756.83 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939720
UniProt (similar protein)
C3SIU2
pchembl
6.160 (~691.8 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 756.83 Da
LogP (Crippen) -3.27
H-bond donors 8
H-bond acceptors 20
TPSA 303.30 Ų
Rotatable bonds 17
Aromatic rings 4 / 6
Heavy atoms 54
Fraction sp³ C 0.62
Formula C₃₂H₄₈N₁₄O₈

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 -3.27
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 756.8
  • LogP ≤ 5 -3.27
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 303.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCNC(=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/C32H48N14O8/c1-43(11-17-23(49)25(51)31(53-17)45-15-41-21-27(33)37-13-39-29(21)45)9-3-5-19(47)35-7-8-36-20(48)6-4-10-44(2)12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46/h13-18,23-26,31-32,49-52H,3-12H2,1-2H3,(H,35,47)(H,36,48)(H2,33,37,39)(H2,34,38,40)/t17-,18-,23-,24-,25-,26-,31-,32-/m1/s1
InChIKey 
NCZCWDXUOADVJF-FOFFUDTNSA-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)