Ligand profile

CHEMBL1939716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₂H₆₁F₃I₂N₁₆O₁₀
pchembl 8.00 ~10.0 nM
Mol. weight 1260.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939716
UniProt (similar protein)
C3SIU2
pchembl
8.000 (~10.0 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1260.85 Da
LogP (Crippen) -8.77
H-bond donors 11
H-bond acceptors 21
TPSA 386.16 Ų
Rotatable bonds 18
Aromatic rings 5 / 7
Heavy atoms 73
Fraction sp³ C 0.55
Formula C₄₂H₆₁F₃I₂N₁₆O₁₀

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 386.2
  • −1 ≤ LogP ≤ 5 -8.77
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1260.9
  • LogP ≤ 5 -8.77
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 386.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]
InChI 
InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)10-8-23(41)37(61)45-13-21-6-5-7-22(12-21)14-46-38(62)24(42)9-11-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-7,12,17-20,23-26,29-32,39-40,57-60H,8-11,13-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1
InChIKey 
IAYKKCCEUBEVBV-GYKUFOSKSA-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)