Protein target profile
VK055_0407
acetolactate synthase, catabolic
Length
559
Pocket druggability
0.958
Metabolic reactions
2
Chokepoint
Yes
Direct ligand evidence
6
126 total records
Functional annotation
1 EC
9 GO
Target summary
Strong target candidate with converging metabolic, structural and chemical evidence.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Metabolic bottleneck
Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model.
Independent pocket support: FPocket + P2Rank
Both predictors report a high-scoring binding site (FPocket 0.96, P2Rank 0.53). Use the 3D pocket comparison to verify whether they identify the same site.
Experimental structure available
At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone.
Direct ligand evidence
6 direct ligand records.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 36.905%. This target also has a predicted binding pocket (FPocket 0.96) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
90 of 4744 screened genomes (1.9%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.96) — check the ligand evidence before deprioritizing on off-target risk alone.
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 36.905 Lower values reduce human off-target concern.
- Human E-value
- 1.59e-10
- Gut microbiome similarity
- 1.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 29.705 Higher values support similarity to known essential genes.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 96.25 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
PDB experimental structureThe selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.958
P2Rank
0.534
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
90 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL2269035
ChEMBL
CIE
ChEMBL
CHEMBL2269037
ChEMBL
CHEMBL2269036
ChEMBL
CHEMBL2289307
ChEMBL
CHEMBL2289344
ChEMBL
CHEMBL2289326
ChEMBL
CHEMBL2289316
ChEMBL
CHEMBL2289345
ChEMBL
CHEMBL2289301
ChEMBL
CHEMBL401913
ChEMBL
CHEMBL2289343
ChEMBL
CHEMBL2289319
ChEMBL
CHEMBL2313155
ChEMBL
CHEMBL2269024
ChEMBL
CHEMBL2269030
ChEMBL
CHEMBL2289317
ChEMBL
CHEMBL2289300
ChEMBL
CHEMBL2289314
ChEMBL
CHEMBL2289342
ChEMBL
CHEMBL2289305
ChEMBL
CHEMBL2313153
ChEMBL
CHEMBL2289321
ChEMBL
CHEMBL2289322
ChEMBL
CHEMBL2289318
ChEMBL
CHEMBL2289349
ChEMBL
CHEMBL2289346
ChEMBL
CHEMBL2289315
ChEMBL
CHEMBL2289323
ChEMBL
CHEMBL2289060
ChEMBL
CHEMBL2289059
ChEMBL
CHEMBL2289310
ChEMBL
CHEMBL2289347
ChEMBL
CHEMBL1885280
ChEMBL
CHEMBL2289324
ChEMBL
CHEMBL2289320
ChEMBL
CHEMBL2289306
Sequence
Primary amino-acid sequence viewer.
MDKQYPVRQWAHGADLVVSQLEAQGVRQVFGIPGAKIDKVFDSLLDSSIRIIPVRHEANAAFMAAAVGRITGKAGVALVTSGPGCSNLITGMATANSEGDPVVALGGAVKRADKAKQVHQSMDTVAMFSPVTKYAVEVTAPDALAEVVSNAFRAAEQGRPGSAFVSLPQDVVDGPVSGKVLPASGAPQMGAAPDDAIDQVAKLIAQAKNPIFLLGLMASQPENSKALRRLLETSHIPVTSTYQAAGAVNQDNFSRFAGRVGLFNNQAGDRLLQLADLVICIGYSPVEYEPAMWNSGNATLVHIDVLPAYEERNYTPDVELVGDIAGTLNKLAQNIDHRLVLSPQAAEILRDRQHQRELLDRRGAQLNQFALHPLRIVRAMQDIVNSDVTLTVDMGSFHIWIARYLYSFRARQVMISNGQQTMGVALPWAIGAWLVNPERKVVSVSGDGGFLQSSMELETAVRLKANVLHLIWVDNGYNMVAIQEEKKYQRLSGVEFGPMDFKAYAESFGAKGFAVESAEALEPTLRAAMDVDGPAVVAIPVDYRDNPLLMGQLHLSQIL
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
9 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
9- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
- GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate.
- GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
- GO:0034077 The chemical reactions and pathways involving butanediol; the biologically relevant isomer is 2,3-butanediol, CH3CH(OH)CH(OH)CH3.
- GO:0000287 Binding to a magnesium (Mg) ion.
- GO:0005948 A dimeric (a large and a small chain) or tetrameric (two large and two small chains) enzyme complex. Catalyzes the formation of acetolactate from pyruvate.
- GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
- GO:0009097 OBSOLETE. The chemical reactions and pathways resulting in the formation of isoleucine, (2R*,3R*)-2-amino-3-methylpentanoic acid.
- GO:0009099 The chemical reactions and pathways resulting in the formation of valine, 2-amino-3-methylbutanoic acid.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
25 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 393 | 538 | Pfam | PF02775 | Thiamine pyrophosphate enzyme, C-terminal TPP binding domain |
| 393 | 538 | InterPro | IPR011766 | Thiamine pyrophosphate enzyme, TPP-binding |
| 191 | 338 | Gene3D | G3DSA:3.40.50.1220 | - |
| 1 | 188 | Gene3D | G3DSA:3.40.50.970 | - |
| 341 | 361 | Gene3D | G3DSA:1.20.5.740 | Single helix bin |
| 13 | 550 | NCBIfam | TIGR02418 | acetolactate synthase AlsS |
| 13 | 550 | InterPro | IPR012782 | Acetolactate synthase, catabolic |
| 6 | 188 | FunFam | G3DSA:3.40.50.970:FF:000007 | Acetolactate synthase |
| 362 | 559 | Gene3D | G3DSA:3.40.50.970 | - |
| 371 | 550 | SUPERFAMILY | SSF52518 | Thiamin diphosphate-binding fold (THDP-binding) |
| 371 | 550 | InterPro | IPR029061 | Thiamin diphosphate-binding fold |
| 15 | 169 | CDD | cd07035 | TPP_PYR_POX_like |
| 12 | 176 | Pfam | PF02776 | Thiamine pyrophosphate enzyme, N-terminal TPP binding domain |
| 12 | 176 | InterPro | IPR012001 | Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain |
| 11 | 550 | PANTHER | PTHR18968 | THIAMINE PYROPHOSPHATE ENZYMES |
| 11 | 550 | InterPro | IPR045229 | Thiamine pyrophosphate enzyme |
| 190 | 360 | SUPERFAMILY | SSF52467 | DHS-like NAD/FAD-binding domain |
| 190 | 360 | InterPro | IPR029035 | DHS-like NAD/FAD-binding domain superfamily |
| 373 | 549 | CDD | cd02010 | TPP_ALS |
| 6 | 180 | SUPERFAMILY | SSF52518 | Thiamin diphosphate-binding fold (THDP-binding) |
| 6 | 180 | InterPro | IPR029061 | Thiamin diphosphate-binding fold |
| 197 | 331 | Pfam | PF00205 | Thiamine pyrophosphate enzyme, central domain |
| 197 | 331 | InterPro | IPR012000 | Thiamine pyrophosphate enzyme, central domain |
| 430 | 449 | ProSitePatterns | PS00187 | Thiamine pyrophosphate enzymes signature. |
| 430 | 449 | InterPro | IPR000399 | TPP-binding enzyme, conserved site |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #66
0.848
Surrounding area
Site 2
FPocket #1
0.843
Likely same site as P2Rank 1
0.7 Å
20 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 3
FPocket #2
0.508
Likely same site as P2Rank 3
3.7 Å
16 shared residues
94% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.583
Likely same site as FPocket 1
0.7 Å
20 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.3
Surrounding area
Site 3
P2Rank #3
0.295
Likely same site as FPocket 2
3.7 Å
16 shared residues
94% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.209
Surrounding area
Site 5
P2Rank #5
0.118
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #18
0.508
Surrounding area
Site 2
FPocket #11
0.237
Surrounding area
Site 3
FPocket #9
0.227
Likely same site as P2Rank 2
3.5 Å
20 shared residues
100% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.392
Surrounding area
Site 2
P2Rank #2
0.381
Likely same site as FPocket 9
3.5 Å
20 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.223
Surrounding area
Site 4
P2Rank #4
0.05
Surrounding area
Site 5
P2Rank #5
0.048
Surrounding area
Residue sets
UniProt: Binding site:159-159
UniProt: Binding site:263-284
UniProt: Binding site:304-323
UniProt: Binding site:447-447
All structural evidence
Structural evidence
6 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
PDB
5DX6
|
X-ray | 1.75 Å | A,B |
|
Viewing | |
|
PDB
1OZH
|
X-ray | 2.00 Å | A,B,C,D |
|
Loaded | |
|
PDB
5WDG
|
X-ray | 2.12 Å | A,B |
|
Loaded | |
|
PDB
5D6R
|
X-ray | 2.28 Å | B,M |
|
Loaded | |
|
PDB
1OZF
|
X-ray | 2.30 Å | A,B |
|
Loaded | |
|
PDB
1OZG
|
X-ray | 2.30 Å | A,B |
|
Loaded | |
|
ColabFold
VK055_0407
|
ColabFold | — | — | full sequence | — | Loaded |
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.
126 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
6
same-protein records
Transferred evidence
70
records from similar proteins
Structural ligands
39
6 loaded crystals
Measured bioactivity
37
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.
| Ligand | Source crystal | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| 5GY RCSB PDB | 487.4 Da LogP 0.84 TPSA 189.2 | ✓ Ro5 | ✓ Clean |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CF)O)CCOP(=O)…
|
|
| 65S RCSB PDB | 106.1 Da LogP -0.39 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
C(C(=O)C(=O)O)F
|
|
| A4Y RCSB PDB | 558.4 Da LogP 0.37 TPSA 232.1 | 3 viol. | ✓ Clean |
Cc1ncc2c(n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)…
|
|
| EN0 RCSB PDB | 565.3 Da LogP 1.17 TPSA 246.7 | 2 viol. | ✓ Clean |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)…
|
|
| HE3 RCSB PDB | 468.4 Da LogP 1.64 TPSA 174.6 | ✓ Ro5 | ✓ Clean |
Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)…
|
|
| PYR RCSB PDB | 88.1 Da LogP -0.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC(=O)C(=O)O
|
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 |
|---|---|---|---|---|---|---|
| 1CS RCSB PDB | P07342 | 357.8 Da LogP 1.35 TPSA 123.2 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl
|
|
| 1IQ RCSB PDB | P17597 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
|
|
| 1MM RCSB PDB | P07342 | 381.4 Da LogP 0.49 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
|
|
| 1MS RCSB PDB | P17597 | 337.3 Da LogP 1.20 TPSA 144.2 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
|
|
| 1SM RCSB PDB | P07342 | 364.4 Da LogP 1.39 TPSA 127.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C
|
|
| 1TB RCSB PDB | P07342 | 395.4 Da LogP 0.51 TPSA 140.7 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…
|
|
| 2SM RCSB PDB | P17597 | 350.4 Da LogP 1.08 TPSA 127.3 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
|
|
| 60G RCSB PDB | P07342 | 410.4 Da LogP 0.93 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
|
|
| 6QK RCSB PDB | P17597 | 326.8 Da LogP 3.00 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC
|
|
| 6QL RCSB PDB | P17597 | 430.4 Da LogP 2.58 TPSA 144.2 | 1 viol. | ✓ Clean |
COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…
|
|
| 6R4 RCSB PDB | P17597 | 398.4 Da LogP 0.10 TPSA 138.6 | ✓ Ro5 | ✓ Clean |
CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…
|
|
| 6R5 RCSB PDB | P17597 | 390.4 Da LogP -0.31 TPSA 138.6 | 1 viol. | ✓ Clean |
Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…
|
|
| 8GF RCSB PDB | Q96VZ6 | 109.1 Da LogP 0.37 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
Cc1nccc(n1)N
|
|
| AUJ RCSB PDB | P07342 | — | — | — |
Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)…
|
|
| AYD RCSB PDB | P07342 | 382.3 Da LogP 0.98 TPSA 177.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O…
|
|
| CO2 RCSB PDB | P07342 | 44.0 Da LogP -0.58 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C(=O)=O
|
|
| DPO RCSB PDB | Q96VZ6 | 173.9 Da LogP -3.34 TPSA 135.6 | ✓ Ro5 | ✓ Clean |
[O-]P(=O)([O-])OP(=O)([O-])[O-]
|
|
| DTT RCSB PDB | P07342 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@@H]([C@H](CS)O)O)S
|
|
| F50 RCSB PDB | P17597 | 76.1 Da LogP 0.02 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CC(=O)OO
|
|
| FAB RCSB PDB | P17597 | 855.6 Da LogP -2.87 TPSA 373.8 | 3 viol. | Alert |
Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…
|
|
| HTL RCSB PDB | P07342 | 467.4 Da LogP 1.04 TPSA 186.0 | ✓ Ro5 | ✓ Clean |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…
|
|
| NSP RCSB PDB | P07342 | 138.2 Da LogP -0.17 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN
|
|
| OXY RCSB PDB | P07342 | 32.0 Da LogP 0.07 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
O=O
|
|
| P22 RCSB PDB | P17597 | 206.0 Da LogP 0.23 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CCO[P@](=O)(O)OP(=O)(O)O
|
|
| P23 RCSB PDB | P07342 | 220.1 Da LogP 0.62 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CCCO[P@@](=O)(O)OP(=O)(O)O
|
|
| P25 RCSB PDB | P07342 | 248.1 Da LogP 1.40 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CCCCCO[P@@](=O)(O)OP(=O)(O)O
|
|
| PXD RCSB PDB | P17597 | 483.4 Da LogP 2.61 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…
|
|
| PYD RCSB PDB | P07342 | 123.2 Da LogP 0.68 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
Cc1cnc(nc1N)C
|
|
| TDM RCSB PDB | P17597 | 468.4 Da LogP 2.51 TPSA 188.6 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…
|
|
| TP9 RCSB PDB | P17597 | 412.3 Da LogP -0.03 TPSA 182.8 | 1 viol. | ✓ Clean |
Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…
|
|
| TZD RCSB PDB | P17597 | 440.3 Da LogP 0.72 TPSA 187.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…
|
|
| YF3 RCSB PDB | P07342 | 212.3 Da LogP 0.78 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CNC(C)CS
|
|
| YF4 RCSB PDB | P07342 | 180.3 Da LogP 0.82 TPSA 55.0 | ✓ Ro5 | ✓ Clean |
CCN(C)Cc1cnc(nc1N)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 |
|---|---|---|---|---|---|---|
| CHEMBL2269035 ChEMBL | C0L093 | 8.11 ~7.8 nM | 372.4 Da LogP 2.23 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
|
| CIE ChEMBL | P17597 | 8.10 ~7.9 nM | 414.8 Da LogP 1.83 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
|
| CHEMBL2269037 ChEMBL | C0L093 | 8.06 ~8.7 nM | 433.3 Da LogP 2.85 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1
|
| CHEMBL2269036 ChEMBL | C0L093 | 8.03 ~9.3 nM | 388.8 Da LogP 2.74 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
|
| CHEMBL2289307 ChEMBL | P17597 | 8.01 ~9.8 nM | 322.3 Da LogP 2.71 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1
|
| CHEMBL2289344 ChEMBL | P17597 | 7.82 ~15.1 nM | 355.1 Da LogP 2.75 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1
|
| CHEMBL2289326 ChEMBL | P17597 | 7.68 ~20.9 nM | 338.4 Da LogP 3.07 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1
|
| CHEMBL2289316 ChEMBL | P17597 | 7.67 ~21.4 nM | 310.3 Da LogP 2.48 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
|
| CHEMBL2289345 ChEMBL | P17597 | 7.66 ~21.9 nM | 402.1 Da LogP 2.59 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1
|
| CHEMBL2289301 ChEMBL | P17597 | 7.65 ~22.4 nM | 320.3 Da LogP 2.38 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL401913 ChEMBL | J7HAW4 | 7.64 ~22.9 nM | 350.4 Da LogP 1.30 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| CHEMBL2289343 ChEMBL | P17597 | 7.62 ~24.0 nM | 310.7 Da LogP 2.64 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289319 ChEMBL | P17597 | 7.53 ~29.5 nM | 306.3 Da LogP 2.65 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1
|
| CHEMBL2313155 ChEMBL | P07342 | 7.50 ~31.6 nM | 414.4 Da LogP -0.09 TPSA 163.6 | 1 viol. | ✓ Clean |
CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC…
|
| CHEMBL2269024 ChEMBL | C0L093 | 7.49 ~32.4 nM | 354.4 Da LogP 2.09 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1
|
| CHEMBL2269030 ChEMBL | C0L093 | 7.43 ~37.2 nM | 374.8 Da LogP 2.44 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
|
| CHEMBL2289317 ChEMBL | P17597 | 7.42 ~38.0 nM | 371.2 Da LogP 3.11 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1
|
| CHEMBL2289300 ChEMBL | P17597 | 7.36 ~43.7 nM | 306.3 Da LogP 1.99 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1
|
| CHEMBL2289314 ChEMBL | P17597 | 7.36 ~43.7 nM | 342.8 Da LogP 2.01 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289342 ChEMBL | P17597 | 7.30 ~50.1 nM | 294.2 Da LogP 2.12 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1
|
| CHEMBL2289305 ChEMBL | P17597 | 7.19 ~64.6 nM | 342.3 Da LogP 2.59 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1
|
| CHEMBL2313153 ChEMBL | P07342 | 7.19 ~64.6 nM | 398.4 Da LogP 1.34 TPSA 138.0 | ✓ Ro5 | ✓ Clean |
CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
|
| CHEMBL2289321 ChEMBL | P17597 | 7.14 ~72.4 nM | 334.4 Da LogP 2.55 TPSA 98.6 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1
|
| CHEMBL2289322 ChEMBL | P17597 | 7.05 ~89.1 nM | 322.3 Da LogP 2.35 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1
|
| CHEMBL2289318 ChEMBL | P17597 | 6.99 ~102.3 nM | 418.2 Da LogP 2.95 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1
|
| CHEMBL2289349 ChEMBL | P17597 | 6.96 ~109.6 nM | 344.2 Da LogP 3.00 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1
|
| CHEMBL2289346 ChEMBL | P17597 | 6.89 ~128.8 nM | 290.3 Da LogP 2.29 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1
|
| CHEMBL2289315 ChEMBL | P17597 | 6.74 ~182.0 nM | 308.7 Da LogP 2.44 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289323 ChEMBL | P17597 | 6.70 ~199.5 nM | 336.4 Da LogP 2.74 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289060 ChEMBL | P17597 | 6.69 ~204.2 nM | 337.3 Da LogP 2.25 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1
|
| CHEMBL2289059 ChEMBL | P17597 | 6.67 ~213.8 nM | 352.4 Da LogP 3.46 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289310 ChEMBL | P17597 | 6.64 ~229.1 nM | 321.2 Da LogP 1.89 TPSA 133.9 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1
|
| CHEMBL2289347 ChEMBL | P17597 | 6.57 ~269.2 nM | 304.3 Da LogP 2.55 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL1885280 ChEMBL | P07342 | 6.46 ~346.7 nM | 410.4 Da LogP 0.61 TPSA 161.5 | ✓ Ro5 | ✓ Clean |
CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
|
| CHEMBL2289324 ChEMBL | P17597 | 6.14 ~724.4 nM | 350.4 Da LogP 3.13 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289320 ChEMBL | P17597 | 6.02 ~955.0 nM | 360.3 Da LogP 3.36 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1
|
| CHEMBL2289306 ChEMBL | P17597 | — | 291.3 Da LogP 1.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1
|
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 |
|---|---|---|---|---|---|
| ZINC13827750 ZINC | 1.000 | 483.4 Da LogP 2.61 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…
|
| ZINC2526778 ZINC | 1.000 | 326.8 Da LogP 3.00 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
|
| ZINC3851892 ZINC | 1.000 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
|
| ZINC3851894 ZINC | 1.000 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
|
| ZINC900590 ZINC | 1.000 | 414.8 Da LogP 1.83 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
|
| ZINC103194086 ZINC | 0.845 | 433.4 Da LogP 1.97 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…
|
| ZINC3639593 ZINC | 0.844 | 365.4 Da LogP 0.79 TPSA 140.2 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1
|
| ZINC4098944 ZINC | 0.811 | 430.4 Da LogP 2.58 TPSA 144.2 | 1 viol. | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O…
|
| ZINC103209083 ZINC | 0.809 | 336.3 Da LogP 0.99 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| ZINC22016269 ZINC | 0.804 | 395.4 Da LogP 0.88 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
|
| ZINC5463312 ZINC | 0.800 | 234.1 Da LogP 1.28 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
CCO[P@](=O)(O)O[P@](=O)(O)OCC
|
| ZINC1854808 ZINC | 0.795 | 350.4 Da LogP 1.30 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| ZINC186159 ZINC | 0.792 | 337.4 Da LogP 1.01 TPSA 123.2 | ✓ Ro5 | ✓ Clean |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC38334558 ZINC | 0.770 | 421.3 Da LogP 2.10 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…
|
| ZINC22016278 ZINC | 0.765 | 461.1 Da LogP 2.87 TPSA 123.2 | ✓ Ro5 | ✓ Clean |
COc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(C(Cl)(Cl)C…
|
| ZINC2521491 ZINC | 0.765 | 373.8 Da LogP 1.06 TPSA 143.4 | ✓ Ro5 | ✓ Clean |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(O)ccc2Cl)n1
|
| ZINC3149462 ZINC | 0.760 | 371.8 Da LogP 1.38 TPSA 114.4 | ✓ Ro5 | ✓ Clean |
COc1nc(C)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2Cl)n1
|
| ZINC2831367 ZINC | 0.759 | 423.5 Da LogP 1.66 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
CCCCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)…
|
| ZINC98050685 ZINC | 0.759 | 414.4 Da LogP -0.93 TPSA 158.8 | 1 viol. | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@H](C)O)…
|
| ZINC98050686 ZINC | 0.759 | 414.4 Da LogP -0.93 TPSA 158.8 | 1 viol. | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@@H](C)O…
|
| ZINC13130640 ZINC | 0.750 | 395.4 Da LogP 0.74 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
CCc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(OC)n1
|
| ZINC22016266 ZINC | 0.736 | 484.7 Da LogP 2.00 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(C(Cl)…
|
| ZINC3176576 ZINC | 0.727 | 320.4 Da LogP 1.91 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC680262 ZINC | 0.712 | 372.2 Da LogP 2.85 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1
|
| ZINC154234 ZINC | 0.707 | 292.3 Da LogP 2.34 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1
|
| ZINC1532902 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC2018106 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@](O)(CC(=O)O)C(=O)O
|
| ZINC300799 ZINC | 0.696 | 340.8 Da LogP 2.26 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
|
| ZINC18193628 ZINC | 0.692 | 370.8 Da LogP 1.41 TPSA 117.2 | ✓ Ro5 | ✓ Clean |
Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1
|
| ZINC85793 ZINC | 0.686 | 317.4 Da LogP 1.85 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3C)nc2n1
|
| ZINC2017104 ZINC | 0.685 | 395.4 Da LogP 0.16 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)NCc1nc(C)nc(OC)n1
|
| ZINC900618 ZINC | 0.685 | 395.4 Da LogP 0.71 TPSA 144.2 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)N(C)c1nc(C)nc(O…
|
| ZINC22204870 ZINC | 0.684 | 409.8 Da LogP 2.30 TPSA 136.3 | ✓ Ro5 | ✓ Clean |
COc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(-c2ccco2)n1
|
| ZINC38362799 ZINC | 0.684 | 390.4 Da LogP -0.10 TPSA 142.1 | ✓ Ro5 | ✓ Clean |
COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\O)n1nc(OC)n(C)c…
|
| ZINC1532069 ZINC | 0.679 | 381.4 Da LogP 0.69 TPSA 153.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(OC)n1
|
| ZINC34433796 ZINC | 0.675 | 220.1 Da LogP 2.41 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COc1cccc(C(F)(F)F)c1C(=O)O
|
| ZINC85801 ZINC | 0.660 | 337.8 Da LogP 2.20 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3Cl)nc2n1
|
| ZINC902231 ZINC | 0.660 | 357.8 Da LogP 1.56 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
COc1nc(C)nc(N/C(O)=N\S(=O)(=O)c2ccccc2Cl)n1
|
| ZINC3848734 ZINC | 0.660 | 336.4 Da LogP 1.61 TPSA 110.3 | ✓ Ro5 | ✓ Clean |
COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC1226893 ZINC | 0.655 | 440.7 Da LogP 2.53 TPSA 123.2 | ✓ Ro5 | ✓ Clean |
COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C)nc(C(Cl)(Cl)Cl…
|
| ZINC13544772 ZINC | 0.652 | 234.1 Da LogP 1.28 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
CCOP(=O)(OCC)OP(=O)(O)O
|
| ZINC3593496 ZINC | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC3593497 ZINC | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@](O)(CC(=O)O)C(=O)O
|
| ZINC609979 ZINC | 0.652 | 300.3 Da LogP 2.52 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1NC(=O)Nc1nc(C)cc(C)n1
|
| ZINC38272350 ZINC | 0.649 | 231.0 Da LogP 2.16 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COc1cccc(Br)c1C(=O)O
|
| ZINC8215517 ZINC | 0.646 | 425.3 Da LogP 0.84 TPSA 169.0 | ✓ Ro5 | ✓ Clean |
Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…
|
| ZINC103195583 ZINC | 0.645 | 404.2 Da LogP 2.25 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12
|
| ZINC900605 ZINC | 0.640 | 364.4 Da LogP 1.59 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)cc(C)n1
|
| ZINC221542346 ZINC | 0.638 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…
|
| ZINC221542513 ZINC | 0.638 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…
|
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.