Ligand profile

CHEMBL3986598

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₇₆H₉₈Cl₆N₁₀O₁₅S₃
pchembl 7.93 ~11.7 nM
Mol. weight 1700.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3986598
UniProt (similar protein)
P48764
pchembl
7.930 (~11.7 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1700.59 Da
LogP (Crippen) 9.06
H-bond donors 7
H-bond acceptors 19
TPSA 316.93 Ų
Rotatable bonds 45
Aromatic rings 6 / 9
Heavy atoms 110
Fraction sp³ C 0.49
Formula C₇₆H₉₈Cl₆N₁₀O₁₅S₃

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 316.9
  • −1 ≤ LogP ≤ 5 9.06
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1700.6
  • LogP ≤ 5 9.06
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 45
  • TPSA ≤ 140 Ų 316.9
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(N)(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)c2)C1
InChI 
InChI=1S/C76H98Cl6N10O15S3/c1-90-46-64(61-40-55(77)43-70(80)67(61)49-90)52-7-4-10-58(37-52)108(96,97)87-22-28-105-34-31-102-25-19-84-73(93)13-16-76(83,17-14-74(94)85-20-26-103-32-35-106-29-23-88-109(98,99)59-11-5-8-53(38-59)65-47-91(2)50-68-62(65)41-56(78)44-71(68)81)18-15-75(95)86-21-27-104-33-36-107-30-24-89-110(100,101)60-12-6-9-54(39-60)66-48-92(3)51-69-63(66)42-57(79)45-72(69)82/h4-12,37-45,64-66,87-89H,13-36,46-51,83H2,1-3H3,(H,84,93)(H,85,94)(H,86,95)/t64-,65-,66-/m0/s1
InChIKey 
AMISGCOFUJQKBA-MHKGRQNNSA-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
763072
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)