Ligand profile

CHEMBL6014755

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₃₁H₃₅N₅O₄

pchembl 8.26 ~5.5 nM

Mol. weight 541.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6014755
UniProt (similar protein): P15559
pchembl: 8.260 (~5.5 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 541.65 Da

LogP (Crippen) 4.95

H-bond donors 1

H-bond acceptors 8

TPSA 102.60 Å²

Rotatable bonds 6

Aromatic rings 4 / 6

Heavy atoms 40

Fraction sp³ C 0.42

Formula C₃₁H₃₅N₅O₄

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 102.6
−1 ≤ LogP ≤ 5 4.95

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 541.7
LogP ≤ 5 4.95
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 102.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(C)C2)CC3)c(C)c2nnn(C)c12

InChI

InChI=1S/C31H35N5O4/c1-18-22(14-26(39-5)29-28(18)33-34-35(29)4)23(15-27(37)38)20-9-8-19-10-11-25(24(19)13-20)36-16-21-7-6-12-32-30(21)40-31(2,3)17-36/h6-9,12-14,23,25H,10-11,15-17H2,1-5H3,(H,37,38)

InChIKey

VTEBYSQHJVBWMW-UHFFFAOYSA-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: 763346
Binding sites: PF02525

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL6014755 →
UniProt UniProt P15559 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6014755”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2684.

PDB 60

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)