Ligand profile

CHEMBL3985915

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₇₈H₁₀₁Cl₆N₉O₁₆S₃
pchembl 8.10 ~7.9 nM
Mol. weight 1729.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3985915
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1729.63 Da
LogP (Crippen) 9.73
H-bond donors 7
H-bond acceptors 19
TPSA 311.14 Ų
Rotatable bonds 46
Aromatic rings 6 / 9
Heavy atoms 112
Fraction sp³ C 0.50
Formula C₇₈H₁₀₁Cl₆N₉O₁₆S₃

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 311.1
  • −1 ≤ LogP ≤ 5 9.73
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1729.6
  • LogP ≤ 5 9.73
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 46
  • TPSA ≤ 140 Ų 311.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(O)C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChI 
InChI=1S/C78H101Cl6N9O16S3/c1-53(94)78(17-14-75(95)85-20-26-104-32-35-107-29-23-88-110(98,99)60-11-5-8-54(38-60)66-47-91(2)50-69-63(66)41-57(79)44-72(69)82,18-15-76(96)86-21-27-105-33-36-108-30-24-89-111(100,101)61-12-6-9-55(39-61)67-48-92(3)51-70-64(67)42-58(80)45-73(70)83)19-16-77(97)87-22-28-106-34-37-109-31-25-90-112(102,103)62-13-7-10-56(40-62)68-49-93(4)52-71-65(68)43-59(81)46-74(71)84/h5-13,38-46,53,66-68,88-90,94H,14-37,47-52H2,1-4H3,(H,85,95)(H,86,96)(H,87,97)/t53?,66-,67-,68-/m0/s1
InChIKey 
IUOFSDDTZVQKTC-OOLABIOWSA-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
763227
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)