Ligand profile

CHEMBL3982724

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₁H₆₆Cl₄N₆O₁₂S₂

pchembl 8.30 ~5.0 nM

Mol. weight 1161.06 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3982724
UniProt (similar protein): P26433
pchembl: 8.300 (~5.0 nM)
Target protein: VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1161.06 Da

LogP (Crippen) 6.09

H-bond donors 4

H-bond acceptors 14

TPSA 212.40 Å²

Rotatable bonds 30

Aromatic rings 4 / 6

Heavy atoms 75

Fraction sp³ C 0.49

Formula C₅₁H₆₆Cl₄N₆O₁₂S₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 212.4
−1 ≤ LogP ≤ 5 6.09

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 1161.1
LogP ≤ 5 6.09
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 30
TPSA ≤ 140 Å² 212.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(C)(C)C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1

InChI

InChI=1S/C51H66Cl4N6O12S2/c1-51(2,49(62)56-15-19-68-23-25-70-21-17-58-74(64,65)37-11-7-35(8-12-37)72-47-41-27-33(52)29-43(54)39(41)31-45(47)60(3)4)50(63)57-16-20-69-24-26-71-22-18-59-75(66,67)38-13-9-36(10-14-38)73-48-42-28-34(53)30-44(55)40(42)32-46(48)61(5)6/h7-14,27-30,45-48,58-59H,15-26,31-32H2,1-6H3,(H,56,62)(H,57,63)/t45-,46-,47-,48-/m0/s1

InChIKey

VYNJQGSVUMGYJX-KVXOYYPDSA-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.

ChEMBL ChEMBL compound CHEMBL3982724 →
UniProt UniProt P26433 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3982724”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0145.

PDB 4

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)