Overview
Basic information about this protein and its source genome.
- Accession
- PA2345
- Gene
- PA2345
- Status
- annotated
- Amino acids
- 411
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 38.608
- Human E-value
- 4.4399999999999997e-39
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Unknown
Selected Druggability evidence
Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
5- GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
- GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
- GO:0070224 Catalysis of the reaction: H2S (hydrogen sulfide) + a quinone = S0 (sulfane sulfur) + a hydroquinone.
- GO:0070221 A sulfide oxidation process that proceeds via the reaction catalyzed by sulfide:quinone oxidoreductase.
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 12 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 11 | 152 | SUPERFAMILY | SSF51905 | FAD/NAD(P)-binding domain |
| 11 | 152 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 125 | 266 | Gene3D | G3DSA:3.50.50.60 | - |
| 125 | 266 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 13 | 30 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 31 | 411 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 12 | 133 | Pfam | PF07992 | Pyridine nucleotide-disulphide oxidoreductase |
| 12 | 133 | InterPro | IPR023753 | FAD/NAD(P)-binding domain |
| 123 | 266 | SUPERFAMILY | SSF51905 | FAD/NAD(P)-binding domain |
| 123 | 266 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 125 | 266 | FunFam | G3DSA:3.50.50.60:FF:000034 | sulfide:quinone oxidoreductase, mitochondrial |
| 7 | 403 | PANTHER | PTHR10632 | SULFIDE:QUINONE OXIDOREDUCTASE |
| 7 | 403 | InterPro | IPR015904 | Sulphide quinone-reductase |
| 13 | 30 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 13 | 330 | Gene3D | G3DSA:3.50.50.60 | - |
| 13 | 330 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
3D Structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.
Loading 3D structure...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA2345
|
AlphaFold | — | — | full sequence | — | Viewing |
Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer
Pockets (FPOCKET)
Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).
| FPOCKET | Sticks | Spheres | Surfaces | Druggability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|
| 1 | 0.829 |
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| UQ1 | Q9Y6N5 | 250.3 Da LogP 2.32 TPSA 52.6 | ✓ Ro5 | Alert |
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL5082385 | Q9Y6N5 | 8.68 | 298.3 Da LogP 4.20 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2
|
| CHEMBL5075881 | Q9Y6N5 | 8.26 | 331.4 Da LogP 4.39 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
C=CCOc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5079537 | Q9Y6N5 | 8.06 | 319.3 Da LogP 4.14 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5080702 | Q9Y6N5 | 8.03 | 330.4 Da LogP 4.73 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
CCOc1nc2c(c(-c3ccc(F)cc3)c1C#N)Cc1ccccc1-2
|
| CHEMBL5078297 | Q9Y6N5 | 7.85 | 305.3 Da LogP 3.83 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5074290 | Q9Y6N5 | 7.60 | 304.3 Da LogP 4.43 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5088404 | Q9Y6N5 | 7.54 | 316.4 Da LogP 3.58 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ncccc2C)cc(-c2ccc(N)cc2)c1C#N
|
| CHEMBL5078802 | Q9Y6N5 | 7.52 | 358.4 Da LogP 4.23 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| CHEMBL5081359 | Q9Y6N5 | 7.44 | 396.4 Da LogP 5.10 TPSA 71.7 | 1 viol. | ✓ Clean |
Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCc2cccnc2)…
|
| CHEMBL5092002 | Q9Y6N5 | 7.37 | 517.6 Da LogP 5.06 TPSA 91.6 | 2 viol. | ✓ Clean |
Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(…
|
| CHEMBL5085735 | Q9Y6N5 | 7.28 | 286.3 Da LogP 4.30 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| CHEMBL5078095 | Q9Y6N5 | 7.12 | 334.4 Da LogP 4.44 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
COc1ccccc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OC)n1
|
| CHEMBL5080718 | Q9Y6N5 | 7.00 | 362.4 Da LogP 5.87 TPSA 45.9 | 1 viol. | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCc1ccccc1
|
| CHEMBL5078475 | Q9Y6N5 | 6.97 | 334.4 Da LogP 4.44 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
COc1cccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(OC)n2)c1
|
| CHEMBL5089512 | Q9Y6N5 | 6.92 | 301.3 Da LogP 4.08 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
CCOc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
|
| CHEMBL5084456 | Q9Y6N5 | 6.91 | 348.4 Da LogP 4.45 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
COCCOc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5077205 | Q9Y6N5 | 6.88 | 316.4 Da LogP 5.40 TPSA 36.7 | 1 viol. | ✓ Clean |
CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| CHEMBL5084987 | Q9Y6N5 | 6.82 | 284.3 Da LogP 4.07 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5077063 | Q9Y6N5 | 6.67 | 305.3 Da LogP 3.83 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2cccnc2)cc(-c2ccc(F)cc2)c1C#N
|
| CHEMBL5088677 | Q9Y6N5 | 6.60 | 320.8 Da LogP 4.95 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
|
| CHEMBL5074864 | Q9Y6N5 | 6.36 | 275.4 Da LogP 4.73 TPSA 22.1 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C
|
| CHEMBL5079117 | Q9Y6N5 | 6.27 | 287.3 Da LogP 3.69 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccncc2)c1C#N
|
| CHEMBL5084810 | Q9Y6N5 | 6.07 | 267.3 Da LogP 3.32 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccn2)cc(C(C)(C)C)c1C#N
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC1033691 | 1.000 | 358.4 Da LogP 4.23 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC1559692 | 1.000 | 250.3 Da LogP 2.32 TPSA 52.6 | ✓ Ro5 | Alert |
COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
|
| ZINC289576 | 1.000 | 304.3 Da LogP 4.43 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N
|
| ZINC42609 | 1.000 | 320.8 Da LogP 4.95 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
|
| ZINC2180821 | 0.875 | 392.8 Da LogP 4.88 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N
|
| ZINC42610 | 0.861 | 286.3 Da LogP 4.30 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC383343 | 0.840 | 312.4 Da LogP 4.59 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2
|
| ZINC98178720 | 0.825 | 318.4 Da LogP 4.74 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ccc(C)cc2)cc(-c2ccc(F)cc2)c1C#N
|
| ZINC2048536983 | 0.813 | 316.4 Da LogP 3.58 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COc1nc(-c2ncccc2C)cc(-c2ccc(N)cc2)c1C#N
|
| ZINC481757 | 0.791 | 317.4 Da LogP 4.79 TPSA 49.6 | ✓ Ro5 | ✓ Clean |
CCSc1nc(-c2ccccc2)cc(-c2cccnc2)c1C#N
|
| ZINC2063369 | 0.769 | 327.4 Da LogP 4.90 TPSA 60.5 | ✓ Ro5 | ✓ Clean |
N#CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC659068 | 0.765 | 350.3 Da LogP 3.58 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
|
| ZINC1532641 | 0.750 | 318.4 Da LogP 4.04 TPSA 52.6 | ✓ Ro5 | Alert |
COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O
|
| ZINC22130710 | 0.738 | 269.3 Da LogP 3.64 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1cc(-c2ccc(F)cc2)c(C#N)c(N)n1
|
| ZINC42603 | 0.727 | 300.4 Da LogP 4.69 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
CCOc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC5249581 | 0.711 | 408.5 Da LogP 4.81 TPSA 70.8 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC20330132 | 0.708 | 290.3 Da LogP 3.40 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N
|
| ZINC43573935 | 0.708 | 282.3 Da LogP 2.56 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)ccc1C#N
|
| ZINC39348566 | 0.707 | 244.7 Da LogP 3.28 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1nc(Cl)cc(-c2ccccc2)c1C#N
|
| ZINC319886 | 0.705 | 344.4 Da LogP 4.97 TPSA 53.8 | ✓ Ro5 | ✓ Clean |
CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC206004 | 0.698 | 346.4 Da LogP 4.46 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O
|
| ZINC7996774 | 0.698 | 271.3 Da LogP 3.14 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
CCOc1nc(SC)nc(-c2ccccc2)c1C#N
|
| ZINC1016649 | 0.691 | 326.4 Da LogP 4.78 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
CCOc1nc2c(c(-c3ccccc3)c1C#N)CCc1ccccc1-2
|
| ZINC35327601 | 0.682 | 304.3 Da LogP 4.43 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cc(-c3ccccc3)nc(F)c2C#N)cc1
|
| ZINC83204560 | 0.682 | 320.8 Da LogP 4.95 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Cl)n2)cc1
|
| ZINC19708593 | 0.674 | 289.3 Da LogP 4.01 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N
|
| ZINC19781872 | 0.674 | 305.8 Da LogP 4.52 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1N
|
| ZINC19832445 | 0.674 | 289.3 Da LogP 4.01 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1N
|
| ZINC20389414 | 0.674 | 305.8 Da LogP 4.52 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N
|
| ZINC3073463 | 0.674 | 306.4 Da LogP 4.72 TPSA 36.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1S
|
| ZINC406152 | 0.674 | 306.4 Da LogP 4.72 TPSA 36.7 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1S
|
| ZINC3077564 | 0.674 | 357.4 Da LogP 4.91 TPSA 69.7 | ✓ Ro5 | Alert |
COc1ccc(-c2cc(-c3ccccc3)nc(SCC#N)c2C#N)cc1
|
| ZINC1835161 | 0.673 | 374.5 Da LogP 4.94 TPSA 63.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC12967947 | 0.672 | 356.4 Da LogP 4.79 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCOc1nc2c(c(-c3ccc(OC)cc3)c1C#N)CCc1ccccc1-2
|
| ZINC1393453 | 0.667 | 315.4 Da LogP 4.47 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
CC(C)Oc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
|
| ZINC333677 | 0.667 | 345.4 Da LogP 3.86 TPSA 79.8 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(N)=O
|
| ZINC873366 | 0.667 | 360.4 Da LogP 4.85 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O
|
| ZINC401065 | 0.660 | 330.4 Da LogP 4.69 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCOc1nc(-c2cccc(OC)c2)cc(-c2ccccc2)c1C#N
|
| ZINC82086925 | 0.660 | 373.5 Da LogP 4.47 TPSA 57.0 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC849764 | 0.660 | 360.4 Da LogP 4.55 TPSA 63.0 | ✓ Ro5 | ✓ Clean |
COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
|
| ZINC3227430 | 0.652 | 344.4 Da LogP 4.78 TPSA 49.2 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H]1CO1
|
| ZINC3227431 | 0.652 | 344.4 Da LogP 4.78 TPSA 49.2 | ✓ Ro5 | ✓ Clean |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H]1CO1
|
| ZINC68680664 | 0.648 | 364.3 Da LogP 3.89 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N
|
| ZINC1016627 | 0.640 | 266.3 Da LogP 2.90 TPSA 63.0 | ✓ Ro5 | ✓ Clean |
CC(=O)COc1nc(-c2ccccc2)cc(C)c1C#N
|
| ZINC401066 | 0.640 | 314.4 Da LogP 4.99 TPSA 45.9 | ✓ Ro5 | ✓ Clean |
CCOc1nc(-c2cccc(C)c2)cc(-c2ccccc2)c1C#N
|
| ZINC13688552 | 0.636 | 322.4 Da LogP 3.05 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCC2
|
| ZINC13691130 | 0.636 | 336.4 Da LogP 3.44 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCCC2
|
| ZINC19879637 | 0.633 | 301.3 Da LogP 3.88 TPSA 71.9 | ✓ Ro5 | ✓ Clean |
COc1cccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)c1
|
| ZINC19782341 | 0.630 | 319.3 Da LogP 4.02 TPSA 71.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)cc1
|
| ZINC19841845 | 0.630 | 335.8 Da LogP 4.53 TPSA 71.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.