Ligand profile

CHEMBL3911951

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₇₉H₁₀₁Cl₆N₁₁O₁₈S₃
pchembl 8.13 ~7.4 nM
Mol. weight 1801.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3911951
UniProt (similar protein)
P48764
pchembl
8.130 (~7.4 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1801.66 Da
LogP (Crippen) 8.49
H-bond donors 9
H-bond acceptors 20
TPSA 369.34 Ų
Rotatable bonds 48
Aromatic rings 6 / 9
Heavy atoms 117
Fraction sp³ C 0.48
Formula C₇₉H₁₀₁Cl₆N₁₁O₁₈S₃

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 369.3
  • −1 ≤ LogP ≤ 5 8.49
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1801.7
  • LogP ≤ 5 8.49
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 48
  • TPSA ≤ 140 Ų 369.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NCC(=O)O)c2)C1
InChI 
InChI=1S/C79H101Cl6N11O18S3/c1-94-47-65(62-40-56(80)43-71(83)68(62)50-94)53-7-4-10-59(37-53)115(103,104)90-22-28-112-34-31-109-25-19-86-74(97)13-16-79(93-78(102)89-46-77(100)101,17-14-75(98)87-20-26-110-32-35-113-29-23-91-116(105,106)60-11-5-8-54(38-60)66-48-95(2)51-69-63(66)41-57(81)44-72(69)84)18-15-76(99)88-21-27-111-33-36-114-30-24-92-117(107,108)61-12-6-9-55(39-61)67-49-96(3)52-70-64(67)42-58(82)45-73(70)85/h4-12,37-45,65-67,90-92H,13-36,46-52H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H,100,101)(H2,89,93,102)/t65-,66-,67-/m0/s1
InChIKey 
ZLCYKLJJFZSAKK-HAVWHVHFSA-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
763210
Binding sites
PF00999

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_04775.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)