Ligand profile

CHEMBL3895338

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P26433 Formula C₈₄H₁₁₃Cl₆N₁₁O₂₁S₃
pchembl 8.10 ~7.9 nM
Mol. weight 1921.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3895338
UniProt (similar protein)
P26433
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 1921.80 Da
LogP (Crippen) 6.18
H-bond donors 12
H-bond acceptors 24
TPSA 424.40 Ų
Rotatable bonds 52
Aromatic rings 6 / 9
Heavy atoms 125
Fraction sp³ C 0.52
Formula C₈₄H₁₁₃Cl₆N₁₁O₂₁S₃

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 424.4
  • −1 ≤ LogP ≤ 5 6.18
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1921.8
  • LogP ≤ 5 6.18
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 52
  • TPSA ≤ 140 Ų 424.4
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)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChI 
InChI=1S/C84H113Cl6N11O21S3/c1-98-47-67(64-41-58(85)44-73(88)70(64)50-98)55-8-5-11-61(38-55)123(111,112)94-23-29-120-35-32-117-26-20-91-78(105)14-17-84(97-83(110)101(4)53-76(103)81(108)82(109)77(104)54-102,18-15-79(106)92-21-27-118-33-36-121-30-24-95-124(113,114)62-12-6-9-56(39-62)68-48-99(2)51-71-65(68)42-59(86)45-74(71)89)19-16-80(107)93-22-28-119-34-37-122-31-25-96-125(115,116)63-13-7-10-57(40-63)69-49-100(3)52-72-66(69)43-60(87)46-75(72)90/h5-13,38-46,67-69,76-77,81-82,94-96,102-104,108-109H,14-37,47-54H2,1-4H3,(H,91,105)(H,92,106)(H,93,107)(H,97,110)/t67-,68-,69-,76-,77+,81+,82+/m0/s1
InChIKey 
YILRXDDYBARNBH-MPNFEHKJSA-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
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)