Ligand profile

CHEMBL1933111

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00812 — Signal peptidase I

Via homolog UniProt Q9M9Z2 Formula C₇₆H₁₀₅N₁₄O₁₉PS
Mol. weight 1581.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1933111
UniProt (similar protein)
Q9M9Z2
Target protein
KP13_00812

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1581.80 Da
LogP (Crippen) 6.42
H-bond donors 8
H-bond acceptors 24
TPSA 421.55 Ų
Rotatable bonds 51
Aromatic rings 4 / 8
Heavy atoms 111
Fraction sp³ C 0.54
Formula C₇₆H₁₀₅N₁₄O₁₉PS

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 421.5
  • −1 ≤ LogP ≤ 5 6.42
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1581.8
  • LogP ≤ 5 6.42
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 51
  • TPSA ≤ 140 Ų 421.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(CCOCCOCCOCCOC(=O)NCc1cn(CCCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nn1)Oc1ccc([N+](=O)[O-])cc1
InChI 
InChI=1S/C76H105N14O19PS/c1-6-107-110(102,109-57-26-22-54(23-27-57)90(100)101)45-44-105-41-40-103-38-39-104-42-43-106-76(99)81-49-53-50-89(86-85-53)37-17-9-15-33-78-68(92)31-32-69(93)82-62(18-12-16-34-77-67(91)20-11-7-10-19-66-71-63(51-111-66)83-75(98)84-71)73(95)80-36-14-8-13-35-79-72(94)52-21-28-58(61(46-52)74(96)97)70-59-29-24-55(87(2)3)47-64(59)108-65-48-56(88(4)5)25-30-60(65)70/h21-30,46-48,50,62-63,66,71H,6-20,31-45,49,51H2,1-5H3,(H8-,77,78,79,80,81,82,83,84,91,92,93,94,95,96,97,98,99)/t62-,63-,66-,71-,110?/m0/s1
InChIKey 
XQKOSIMBVSXDSN-YGBBJINDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF10502

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_00812.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 27

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)