Overview
Basic information about this protein and its source genome.
- Accession
- KP13_03141
- Gene
- AHE43644.1 udk
- Status
- annotated
- Amino acids
- 213
- Structure source
- AlphaFold + ColabFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 37.624
- Human E-value
- 2.91e-42
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 68.159
- DEG E-value
- 6.6999999999999994e-105
- Localization
- Cytoplasmic
- ColabFold pLDDT
- 95.52
Selected Druggability evidence
AlphaFold / UniProt modelSelected 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.
Enzyme Commission (EC)
1Gene Ontology (GO)
8- GO:0016773 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to an alcohol group (acceptor).
- GO:0004849 Catalysis of the reaction: ATP + uridine = ADP + UMP.
- GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0043771 Catalysis of the reaction: ATP + cytidine = ADP + CMP.
- GO:0044211 Any process which produces cytidine 5'-triphosphate (CTP) from derivatives of it, without de novo synthesis.
- GO:0044206 Any process which produces UMP, uridine monophosphate, from derivatives of it (e.g. cytidine, uridine, cytosine) without de novo synthesis.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 10 | 208 | CDD | cd02023 | UMPK |
| 10 | 208 | InterPro | IPR000764 | Uridine kinase-like |
| 21 | 213 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 16 | 20 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 1 | 20 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 5 | 213 | Hamap | MF_00551 | Uridine kinase [udk]. |
| 5 | 213 | InterPro | IPR026008 | Uridine kinase |
| 1 | 7 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 5 | 213 | Gene3D | G3DSA:3.40.50.300 | - |
| 5 | 213 | InterPro | IPR027417 | P-loop containing nucleoside triphosphate hydrolase |
| 7 | 213 | FunFam | G3DSA:3.40.50.300:FF:000252 | Uridine kinase |
| 10 | 199 | Pfam | PF00485 | Phosphoribulokinase / Uridine kinase family |
| 10 | 199 | InterPro | IPR006083 | Phosphoribulokinase/uridine kinase |
| 8 | 205 | SUPERFAMILY | SSF52540 | P-loop containing nucleoside triphosphate hydrolases |
| 8 | 205 | InterPro | IPR027417 | P-loop containing nucleoside triphosphate hydrolase |
| 8 | 15 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 6 | 213 | NCBIfam | TIGR00235 | uridine kinase |
| 6 | 213 | InterPro | IPR000764 | Uridine kinase-like |
| 9 | 190 | PANTHER | PTHR10285 | URIDINE KINASE |
| 157 | 168 | PRINTS | PR00988 | Uridine kinase signature |
| 8 | 25 | PRINTS | PR00988 | Uridine kinase signature |
| 87 | 102 | PRINTS | PR00988 | Uridine kinase signature |
| 143 | 153 | PRINTS | PR00988 | Uridine kinase signature |
| 179 | 192 | PRINTS | PR00988 | Uridine kinase signature |
| 42 | 53 | PRINTS | PR00988 | Uridine kinase signature |
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 + 2Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
AF_A0A0H3GVV7
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_03141
|
ColabFold | — | — | full sequence | — | Loaded |
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 | 0.556 | ||||||
| 3 | 0.484 | ||||||
| 6 | 0.455 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 16.6 | 0.782 | ||||||
| 2 | 1.04 | 0.006 |
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 | 0.696 | ||||||
| 5 | 0.257 | ||||||
| 3 | 0.255 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 16.46 | 0.779 | ||||||
| 2 | 0.8 | 0.003 |
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 |
|---|---|---|---|---|---|---|
| 0JR | B5XYG3 | 309.4 Da LogP -0.42 TPSA 111.6 | ✓ Ro5 | ✓ Clean |
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O
|
|
| ACP | Q5SKR5 | 505.2 Da LogP -1.52 TPSA 269.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| CTN | Q5SKR5 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
|
|
| DTT | Q31PL2 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@@H]([C@H](CS)O)O)S
|
|
| G6P | Q31PL2 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP…
|
|
| KEA | Q9BZX2 | 348.2 Da LogP -1.13 TPSA 205.9 | ✓ Ro5 | Alert |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
|
|
| OS | A0A0H3K6J7 | 190.2 Da LogP -0.00 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[Os+3]
|
|
| P6D | Q9BZX2 | — | — | — |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
|
|
| PN4 | B5XYG3 | 288.4 Da LogP 0.18 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
|
|
| SH2 | B5XYG3 | 366.4 Da LogP -0.04 TPSA 117.1 | ✓ Ro5 | ✓ Clean |
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
|
|
| UZ0 | Q9BZX2 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
|
|
| UZR | Q9BZX2 | 350.2 Da LogP -2.18 TPSA 201.4 | ✓ Ro5 | Alert |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)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 |
|---|---|---|---|---|---|---|
| CHEMBL1592234 | Q9BZX2 | 6.00 | 497.6 Da LogP 5.89 TPSA 101.4 | 1 viol. | ✓ Clean |
Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc…
|
| CHEMBL4787313 | Q9BZX2 | — | 715.3 Da LogP 0.35 TPSA 129.5 | 1 viol. | ✓ Clean |
COc1c(OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)…
|
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 |
|---|---|---|---|---|---|
| ZINC1078621 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
|
| ZINC12336757 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1
|
| ZINC12336758 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1
|
| ZINC146563393 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc…
|
| ZINC16969357 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1
|
| ZINC17261182 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cc…
|
| ZINC230402123 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H…
|
| ZINC230402126 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@…
|
| ZINC230402130 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1c…
|
| ZINC2583632 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
|
| ZINC3795098 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…
|
| ZINC3830623 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
|
| ZINC3830624 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…
|
| ZINC3978018 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
|
| ZINC4521169 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cc…
|
| ZINC4521170 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc…
|
| ZINC4521171 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc…
|
| ZINC4521172 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(…
|
| ZINC6091560 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc…
|
| ZINC6091575 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1
|
| ZINC6234828 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1
|
| ZINC6524892 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1
|
| ZINC83301154 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@…
|
| ZINC895248 | 1.000 | 243.2 Da LogP -2.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1
|
| ZINC90697708 | 1.000 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1c…
|
| ZINC34268101 | 0.848 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]…
|
| ZINC34268103 | 0.848 | 269.2 Da LogP -1.53 TPSA 153.3 | ✓ Ro5 | Alert |
[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](n2ccc(=O)[nH]c2…
|
| ZINC12360002 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12360703 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12503599 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC16546165 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…
|
| ZINC31977053 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC4806433 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC53683898 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586019 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC8586020 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586021 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC8586022 | 0.839 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC34085615 | 0.829 | 242.2 Da LogP -2.60 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)n1
|
| ZINC13546396 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)n1
|
| ZINC16952044 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)n1
|
| ZINC17174505 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O…
|
| ZINC17174506 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)…
|
| ZINC2522524 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)n1
|
| ZINC3817231 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)n1
|
| ZINC57331 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)…
|
| ZINC5758597 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)n1
|
| ZINC5758598 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O)…
|
| ZINC59201305 | 0.810 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)n1
|
| ZINC85475812 | 0.786 | 245.2 Da LogP -1.59 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
Nc1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)n1
|
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.