Length
331
Pocket druggability
0.981
Direct ligand evidence
0
152 total records
Functional annotation
1 EC
2 GO
Target summary
Promising target candidate with multiple supporting evidence streams.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Independent pocket support: FPocket + P2Rank
Both predictors report a high-scoring binding site (FPocket 0.98, P2Rank 0.98). Use the 3D pocket comparison to verify whether they identify the same site.
Strong predicted binding pocket
FPocket selected-pocket score 0.98. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.98.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 36.364%. This target also has a predicted binding pocket (FPocket 0.98) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
26 of 4744 screened genomes (0.5%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.98) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
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 (%)
- 36.364 Lower values reduce human off-target concern.
- Human E-value
- 2.97e-12
- Gut microbiome similarity
- 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 0.0 Higher values support similarity to known essential genes.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 95.44 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelThe 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
0.981
P2Rank
0.982
ColabFold model
Core conservation
Accessory gene
Gut microbiome
26 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL5307400
ChEMBL
CHEMBL5411903
ChEMBL
CHEMBL5417980
ChEMBL
CHEMBL5405782
ChEMBL
CHEMBL373257
ChEMBL
CHEMBL5418605
ChEMBL
CHEMBL5429503
ChEMBL
CHEMBL5574341
ChEMBL
CHEMBL5569001
ChEMBL
CHEMBL375341
ChEMBL
CHEMBL5423975
ChEMBL
CHEMBL5563169
ChEMBL
CHEMBL5590976
ChEMBL
CHEMBL5579692
ChEMBL
CHEMBL1761313
ChEMBL
CHEMBL222938
ChEMBL
CHEMBL3291350
ChEMBL
CHEMBL375156
ChEMBL
CHEMBL376256
ChEMBL
CHEMBL5414092
ChEMBL
CHEMBL2391969
ChEMBL
CHEMBL3291348
ChEMBL
CHEMBL441553
ChEMBL
CHEMBL219666
ChEMBL
CHEMBL222256
ChEMBL
CHEMBL219142
ChEMBL
CHEMBL223373
ChEMBL
CHEMBL373547
ChEMBL
CHEMBL5426101
ChEMBL
CHEMBL2380648
ChEMBL
CHEMBL376087
ChEMBL
CHEMBL4297286
ChEMBL
CHEMBL219784
ChEMBL
CHEMBL2380649
ChEMBL
CHEMBL1761321
ChEMBL
CHEMBL3291345
ChEMBL
CHEMBL3291357
ChEMBL
CHEMBL5405439
ChEMBL
CHEMBL3291344
ChEMBL
CHEMBL3291346
ChEMBL
CHEMBL374728
ChEMBL
CHEMBL520096
ChEMBL
CHEMBL222317
ChEMBL
CHEMBL426208
ChEMBL
CHEMBL220795
ChEMBL
CHEMBL2380642
ChEMBL
CHEMBL3291340
ChEMBL
CHEMBL6043297
ChEMBL
CHEMBL374487
ChEMBL
CHEMBL222576
ChEMBL
CHEMBL2380645
ChEMBL
CHEMBL3291339
ChEMBL
CHEMBL3291347
ChEMBL
CHEMBL5418452
ChEMBL
CHEMBL374318
ChEMBL
CHEMBL5394877
ChEMBL
CHEMBL2380647
ChEMBL
CHEMBL3291358
ChEMBL
CHEMBL3291342
ChEMBL
CHEMBL223506
ChEMBL
CHEMBL5423890
ChEMBL
CHEMBL6002047
ChEMBL
CHEMBL2380644
ChEMBL
CHEMBL6006598
ChEMBL
CHEMBL5792246
ChEMBL
CHEMBL2380641
ChEMBL
CHEMBL1642603
ChEMBL
CHEMBL5414113
ChEMBL
CHEMBL563234
ChEMBL
CHEMBL5762828
ChEMBL
CHEMBL6003907
ChEMBL
CHEMBL3291343
ChEMBL
CHEMBL5791510
ChEMBL
CHEMBL222510
ChEMBL
CHEMBL2402470
ChEMBL
CHEMBL3291354
ChEMBL
CHEMBL374283
ChEMBL
CHEMBL3291355
ChEMBL
CHEMBL481313
ChEMBL
CHEMBL5422335
ChEMBL
CHEMBL217917
ChEMBL
CHEMBL5826480
ChEMBL
CHEMBL3127869
ChEMBL
CHEMBL5424281
ChEMBL
CHEMBL2380646
ChEMBL
CHEMBL6015800
ChEMBL
CHEMBL221261
ChEMBL
CHEMBL5962805
ChEMBL
CHEMBL2380639
ChEMBL
CHEMBL5837058
ChEMBL
CHEMBL3291356
ChEMBL
CHEMBL5394361
ChEMBL
17R
ChEMBL
CHEMBL3220543
ChEMBL
21T
ChEMBL
CHEMBL1642595
ChEMBL
CBW
ChEMBL
CHEMBL3291351
ChEMBL
CHEMBL5408952
ChEMBL
CHEMBL5415759
Sequence
Primary amino-acid sequence viewer.
MSVMVITGGTAGAGKATALRFARAGYHVALIARDETGLQETRQACERFGIKTLAISADVVDAGALQRAAAEVETTLGAIDVWINNAMTTVLAPFRQMSEEEFRRVTEVTYLGYVNGTRAALEVMIPRDRGVIIQAGSALAWRSIPLQSAYCGAKAAIRGFTDAVRTELMHEKSHIQLTMVQLPGMNTAQFGWARNKMDQAMQPVPPVYQPEVAAEAIYSVIQRPVNELWVGKSTIQSILGQVFFPRLLDRLMVKKAWEGQFTGQPKSSDQQDDLFTPVRGNHPGHGPFNDGARRKAVTISADLPGKVAAGVGVAVATMALRALFRRSGKRR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
2 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
2- 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.
- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
26 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 307 | 324 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 183 | SMART | SM00822 | This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group. |
| 262 | 293 | MobiDBLite | mobidb-lite | consensus disorder prediction |
| 1 | 302 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 2 | 263 | Gene3D | G3DSA:3.40.50.720 | - |
| 130 | 138 | PRINTS | PR00080 | Short-chain dehydrogenase/reductase (SDR) superfamily signature |
| 130 | 138 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 150 | 169 | PRINTS | PR00080 | Short-chain dehydrogenase/reductase (SDR) superfamily signature |
| 150 | 169 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 77 | 88 | PRINTS | PR00080 | Short-chain dehydrogenase/reductase (SDR) superfamily signature |
| 77 | 88 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 325 | 331 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 3 | 189 | Pfam | PF00106 | short chain dehydrogenase |
| 3 | 189 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 137 | 165 | ProSitePatterns | PS00061 | Short-chain dehydrogenases/reductases family signature. |
| 137 | 165 | InterPro | IPR020904 | Short-chain dehydrogenase/reductase, conserved site |
| 3 | 256 | PANTHER | PTHR44196 | DEHYDROGENASE/REDUCTASE SDR FAMILY MEMBER 7B |
| 3 | 255 | SUPERFAMILY | SSF51735 | NAD(P)-binding Rossmann-fold domains |
| 3 | 255 | InterPro | IPR036291 | NAD(P)-binding domain superfamily |
| 303 | 324 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 3 | 20 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 3 | 20 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 150 | 169 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 77 | 88 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 124 | 140 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 124 | 140 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
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 #1
0.981
Likely same site as P2Rank 1
2.7 Å
44 shared residues
96% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #3
0.557
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
0.982
Likely same site as FPocket 1
2.7 Å
44 shared residues
96% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.02
Surrounding area
Site 3
P2Rank #3
0.013
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.993
Likely same site as P2Rank 1
1.3 Å
49 shared residues
96% 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
0.979
Likely same site as FPocket 1
1.3 Å
49 shared residues
96% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.04
Surrounding area
Site 3
P2Rank #3
0.038
Surrounding area
All structural evidence
Structural evidence
0 + 2Experimental 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 |
|---|---|---|---|---|---|---|
|
AlphaFold DB
AF_A0A060VHP0
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_04562
|
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.
152 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
102
records from similar proteins
Structural ligands
2
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
AOI
PDB via homolog
290.4 Da · LogP 3.96 · TPSA 37.3
Open detail
RCSB PDB
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.
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.
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 |
|---|---|---|---|---|---|---|
| CHEMBL5307400 ChEMBL | Q8VCR2 | 9.30 ~0.5 nM | 380.4 Da LogP 1.89 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL5411903 ChEMBL | Q7Z5P4 | 9.22 ~0.6 nM | 416.4 Da LogP 2.73 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c…
|
| CHEMBL5417980 ChEMBL | Q7Z5P4 | 9.10 ~0.8 nM | 406.4 Da LogP 2.07 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)…
|
| CHEMBL5405782 ChEMBL | Q7Z5P4 | 9.00 ~1.0 nM | 379.4 Da LogP 2.49 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)c(C)cn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL373257 ChEMBL | P16232 | 8.89 ~1.3 nM | 497.5 Da LogP 6.23 TPSA 69.6 | 1 viol. | ✓ Clean |
Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…
|
| CHEMBL5418605 ChEMBL | Q7Z5P4 | 8.70 ~2.0 nM | 366.3 Da LogP 1.58 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL5429503 ChEMBL | Q7Z5P4 | 8.59 ~2.6 nM | 365.4 Da LogP 2.19 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL5574341 ChEMBL | Q7Z5P4 | 8.57 ~2.7 nM | 507.6 Da LogP 5.80 TPSA 85.0 | 2 viol. | ✓ Clean |
CC(C)(C)n1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5c…
|
| CHEMBL5569001 ChEMBL | Q7Z5P4 | 8.55 ~2.8 nM | 491.5 Da LogP 5.38 TPSA 85.0 | 1 viol. | ✓ Clean |
O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn(C5CC5)c4)cc…
|
| CHEMBL375341 ChEMBL | P16232 | 8.52 ~3.0 nM | 346.4 Da LogP 1.93 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@]…
|
| CHEMBL5423975 ChEMBL | Q7Z5P4 | 8.52 ~3.0 nM | 391.4 Da LogP 2.58 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC1CC1
|
| CHEMBL5563169 ChEMBL | Q7Z5P4 | 8.49 ~3.2 nM | 491.5 Da LogP 4.99 TPSA 85.0 | ✓ Ro5 | ✓ Clean |
O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn5c4CCC5)cc3n…
|
| CHEMBL5590976 ChEMBL | Q7Z5P4 | 8.47 ~3.4 nM | 533.5 Da LogP 5.60 TPSA 85.0 | 2 viol. | ✓ Clean |
Cn1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O…
|
| CHEMBL5579692 ChEMBL | Q7Z5P4 | 8.42 ~3.8 nM | 486.5 Da LogP 5.72 TPSA 90.9 | 1 viol. | ✓ Clean |
N#Cc1ccccc1-c1ccc2cn([C@H]3CC[C@H](CNC(=O)c4cc(…
|
| CHEMBL1761313 ChEMBL | P16232 | 8.41 ~3.9 nM | 455.5 Da LogP 4.92 TPSA 64.8 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C…
|
| CHEMBL222938 ChEMBL | P16232 | 8.40 ~4.0 nM | 325.2 Da LogP 3.98 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
|
| CHEMBL3291350 ChEMBL | P16232 | 8.40 ~4.0 nM | 408.3 Da LogP 3.96 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1-c1cccc(I)c1)[C@H]1CC[C@]2(C)C1(C…
|
| CHEMBL375156 ChEMBL | P16232 | 8.40 ~4.0 nM | 452.5 Da LogP 2.67 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2c…
|
| CHEMBL376256 ChEMBL | P16232 | 8.40 ~4.0 nM | 399.3 Da LogP 4.30 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)…
|
| CHEMBL5414092 ChEMBL | Q7Z5P4 | 8.40 ~4.0 nM | 352.3 Da LogP 1.10 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL2391969 ChEMBL | P16232 | 8.35 ~4.5 nM | 467.4 Da LogP 5.54 TPSA 69.6 | 1 viol. | ✓ Clean |
Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)…
|
| CHEMBL3291348 ChEMBL | P16232 | 8.30 ~5.0 nM | 351.3 Da LogP 4.66 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C…
|
| CHEMBL441553 ChEMBL | P16232 | 8.30 ~5.0 nM | 394.3 Da LogP 3.29 TPSA 88.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(…
|
| CHEMBL219666 ChEMBL | P16232 | 8.28 ~5.2 nM | 327.3 Da LogP 4.51 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl
|
| CHEMBL222256 ChEMBL | P16232 | 8.28 ~5.2 nM | 424.4 Da LogP 4.36 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3C…
|
| CHEMBL219142 ChEMBL | P16232 | 8.22 ~6.0 nM | 438.5 Da LogP 2.28 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3C…
|
| CHEMBL223373 ChEMBL | P16232 | 8.22 ~6.0 nM | 379.3 Da LogP 3.71 TPSA 62.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N…
|
| CHEMBL373547 ChEMBL | P16232 | 8.22 ~6.0 nM | 353.3 Da LogP 4.62 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
|
| CHEMBL5426101 ChEMBL | Q8VCR2 | 8.22 ~6.0 nM | 351.3 Da LogP 1.70 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL2380648 ChEMBL | P16232 | 8.15 ~7.1 nM | 571.8 Da LogP 4.35 TPSA 98.0 | 1 viol. | ✓ Clean |
CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C…
|
| CHEMBL376087 ChEMBL | P16232 | 8.10 ~7.9 nM | 341.3 Da LogP 4.62 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
|
| CHEMBL4297286 ChEMBL | P16232 | 8.10 ~7.9 nM | 514.5 Da LogP 4.51 TPSA 60.9 | 1 viol. | ✓ Clean |
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…
|
| CHEMBL219784 ChEMBL | P16232 | 8.05 ~8.9 nM | 453.4 Da LogP 3.51 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c…
|
| CHEMBL2380649 ChEMBL | P16232 | 8.05 ~8.9 nM | 619.8 Da LogP 3.04 TPSA 132.2 | 1 viol. | ✓ Clean |
NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N…
|
| CHEMBL1761321 ChEMBL | P16232 | 8.04 ~9.1 nM | 441.5 Da LogP 4.53 TPSA 64.8 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)…
|
| CHEMBL3291345 ChEMBL | P16232 | 8.00 ~10.0 nM | 350.4 Da LogP 4.37 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C…
|
| CHEMBL3291357 ChEMBL | P16232 | 8.00 ~10.0 nM | 364.4 Da LogP 4.43 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C…
|
| CHEMBL5405439 ChEMBL | Q8VCR2 | 8.00 ~10.0 nM | 419.3 Da LogP 2.73 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC(F)…
|
| CHEMBL3291344 ChEMBL | P16232 | 7.92 ~12.0 nM | 376.5 Da LogP 5.00 TPSA 26.9 | 1 viol. | ✓ Clean |
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2F)n…
|
| CHEMBL3291346 ChEMBL | P16232 | 7.89 ~12.9 nM | 394.5 Da LogP 5.14 TPSA 26.9 | 1 viol. | ✓ Clean |
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2…
|
| CHEMBL374728 ChEMBL | P16232 | 7.89 ~12.9 nM | 412.5 Da LogP 2.26 TPSA 71.0 | ✓ Ro5 | ✓ Clean |
CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc…
|
| CHEMBL520096 ChEMBL | P16232 | 7.89 ~12.9 nM | 487.5 Da LogP 3.31 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…
|
| CHEMBL222317 ChEMBL | P16232 | 7.85 ~14.1 nM | 388.3 Da LogP 2.67 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2…
|
| CHEMBL426208 ChEMBL | P16232 | 7.85 ~14.1 nM | 456.4 Da LogP 3.37 TPSA 92.9 | ✓ Ro5 | ✓ Clean |
COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)…
|
| CHEMBL220795 ChEMBL | P16232 | 7.80 ~15.8 nM | 313.2 Da LogP 4.12 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl
|
| CHEMBL2380642 ChEMBL | P16232 | 7.80 ~15.8 nM | 566.7 Da LogP 2.77 TPSA 109.3 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC…
|
| CHEMBL3291340 ChEMBL | P16232 | 7.80 ~15.8 nM | 358.5 Da LogP 4.86 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2)n1…
|
| CHEMBL6043297 ChEMBL | P16232 | 7.80 ~15.8 nM | 432.9 Da LogP 4.62 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n…
|
| CHEMBL374487 ChEMBL | P16232 | 7.77 ~17.0 nM | 441.4 Da LogP 3.42 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)…
|
| CHEMBL222576 ChEMBL | P16232 | 7.75 ~17.8 nM | 408.3 Da LogP 4.32 TPSA 58.8 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c…
|
| CHEMBL2380645 ChEMBL | P16232 | 7.75 ~17.8 nM | 544.7 Da LogP 4.61 TPSA 75.2 | 1 viol. | ✓ Clean |
CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C…
|
| CHEMBL3291339 ChEMBL | P16232 | 7.75 ~17.8 nM | 296.4 Da LogP 3.83 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
CCn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
|
| CHEMBL3291347 ChEMBL | P16232 | 7.75 ~17.8 nM | 408.5 Da LogP 5.33 TPSA 26.9 | 1 viol. | ✓ Clean |
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2…
|
| CHEMBL5418452 ChEMBL | Q7Z5P4 | 7.75 ~17.8 nM | 363.8 Da LogP 2.39 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1
|
| CHEMBL374318 ChEMBL | P16232 | 7.70 ~20.0 nM | 428.3 Da LogP 2.94 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC…
|
| CHEMBL5394877 ChEMBL | Q8VCR2 | 7.70 ~20.0 nM | 380.4 Da LogP 1.89 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
CCn1c(=O)cc(C)n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
|
| CHEMBL2380647 ChEMBL | P16232 | 7.68 ~20.9 nM | 592.8 Da LogP 3.30 TPSA 109.3 | 1 viol. | ✓ Clean |
O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N…
|
| CHEMBL3291358 ChEMBL | P16232 | 7.68 ~20.9 nM | 386.5 Da LogP 5.39 TPSA 26.9 | 1 viol. | ✓ Clean |
Cc1ccccc1-c1cccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H…
|
| CHEMBL3291342 ChEMBL | P16232 | 7.66 ~21.9 nM | 328.4 Da LogP 4.53 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
CC(C)n1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1…
|
| CHEMBL223506 ChEMBL | P16232 | 7.64 ~22.9 nM | 451.4 Da LogP 3.89 TPSA 88.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)…
|
| CHEMBL5423890 ChEMBL | Q7Z5P4 | 7.64 ~22.9 nM | 333.3 Da LogP 1.56 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3F)s2)c1=O
|
| CHEMBL6002047 ChEMBL | P16232 | 7.64 ~22.9 nM | 436.4 Da LogP 4.50 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CC(C)n1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)c…
|
| CHEMBL2380644 ChEMBL | P16232 | 7.62 ~24.0 nM | 592.8 Da LogP 3.12 TPSA 119.3 | 1 viol. | Alert |
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC…
|
| CHEMBL6006598 ChEMBL | P16232 | 7.62 ~24.0 nM | 381.8 Da LogP 4.87 TPSA 39.9 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2ccccc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
|
| CHEMBL5792246 ChEMBL | P16232 | 7.58 ~26.3 nM | 418.4 Da LogP 4.36 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc…
|
| CHEMBL2380641 ChEMBL | P16232 | 7.55 ~28.2 nM | 567.7 Da LogP 2.17 TPSA 122.2 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC…
|
| CHEMBL1642603 ChEMBL | P16232 | 7.52 ~30.2 nM | 511.6 Da LogP 4.49 TPSA 105.7 | 1 viol. | ✓ Clean |
C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)…
|
| CHEMBL5414113 ChEMBL | Q7Z5P4 | 7.52 ~30.2 nM | 367.8 Da LogP 2.22 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3Cl)s2)c1=O
|
| CHEMBL563234 ChEMBL | P16232 | 7.51 ~30.9 nM | 375.5 Da LogP 1.87 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C…
|
| CHEMBL5762828 ChEMBL | P16232 | 7.50 ~31.6 nM | 398.2 Da LogP 5.38 TPSA 39.9 | 1 viol. | ✓ Clean |
Cn1c(-c2ccccc2Cl)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
|
| CHEMBL6003907 ChEMBL | P16232 | 7.50 ~31.6 nM | 405.3 Da LogP 3.96 TPSA 68.6 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2c[nH]nc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F…
|
| CHEMBL3291343 ChEMBL | P16232 | 7.46 ~34.7 nM | 326.4 Da LogP 4.14 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(…
|
| CHEMBL5791510 ChEMBL | P16232 | 7.46 ~34.7 nM | 444.2 Da LogP 5.12 TPSA 39.9 | 1 viol. | ✓ Clean |
Cn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
|
| CHEMBL222510 ChEMBL | P16232 | 7.41 ~38.9 nM | 460.4 Da LogP 5.06 TPSA 75.4 | 1 viol. | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc…
|
| CHEMBL2402470 ChEMBL | P16232 | 7.41 ~38.9 nM | 433.3 Da LogP 4.47 TPSA 84.1 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=…
|
| CHEMBL3291354 ChEMBL | P16232 | 7.41 ~38.9 nM | 316.8 Da LogP 4.00 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1-c1ccccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
|
| CHEMBL374283 ChEMBL | P16232 | 7.41 ~38.9 nM | 385.3 Da LogP 2.98 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c…
|
| CHEMBL3291355 ChEMBL | P16232 | 7.39 ~40.7 nM | 312.4 Da LogP 3.36 TPSA 36.2 | ✓ Ro5 | ✓ Clean |
COc1cccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C…
|
| CHEMBL481313 ChEMBL | P16232 | 7.38 ~41.7 nM | 500.6 Da LogP 3.50 TPSA 47.1 | 1 viol. | ✓ Clean |
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…
|
| CHEMBL5422335 ChEMBL | Q7Z5P4 | 7.32 ~47.9 nM | 349.8 Da LogP 2.08 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3Cl)s2)c1=O
|
| CHEMBL217917 ChEMBL | P16232 | 7.28 ~52.5 nM | 388.5 Da LogP 2.33 TPSA 61.8 | ✓ Ro5 | ✓ Clean |
CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2c…
|
| CHEMBL5826480 ChEMBL | P16232 | 7.28 ~52.5 nM | 399.8 Da LogP 5.01 TPSA 39.9 | 1 viol. | ✓ Clean |
Cn1c(-c2ccc(F)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
|
| CHEMBL3127869 ChEMBL | P16232 | 7.26 ~55.0 nM | 413.5 Da LogP 3.37 TPSA 95.2 | ✓ Ro5 | ✓ Clean |
N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](…
|
| CHEMBL5424281 ChEMBL | Q8VCR2 | 7.23 ~58.9 nM | 351.3 Da LogP 1.70 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O
|
| CHEMBL2380646 ChEMBL | P16232 | 7.19 ~64.6 nM | 530.7 Da LogP 3.36 TPSA 92.3 | 1 viol. | ✓ Clean |
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C…
|
| CHEMBL6015800 ChEMBL | P16232 | 7.19 ~64.6 nM | 416.4 Da LogP 4.11 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1…
|
| CHEMBL221261 ChEMBL | P16232 | 7.17 ~67.6 nM | 466.5 Da LogP 5.44 TPSA 75.4 | 1 viol. | ✓ Clean |
Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC…
|
| CHEMBL5962805 ChEMBL | P16232 | 7.17 ~67.6 nM | 434.9 Da LogP 4.87 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc…
|
| CHEMBL2380639 ChEMBL | P16232 | 7.16 ~69.2 nM | 538.7 Da LogP 4.50 TPSA 113.7 | 1 viol. | ✓ Clean |
COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](…
|
| CHEMBL5837058 ChEMBL | P16232 | 7.16 ~69.2 nM | 420.8 Da LogP 4.31 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CCn1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl…
|
| CHEMBL3291356 ChEMBL | P16232 | 7.11 ~77.6 nM | 296.4 Da LogP 3.41 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cn1c2c(c(=O)n1Cc1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
|
| CHEMBL5394361 ChEMBL | Q8VCR2 | 7.11 ~77.6 nM | 367.8 Da LogP 2.22 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O
|
| 17R ChEMBL | P16232 | 7.09 ~81.3 nM | 469.5 Da LogP 3.32 TPSA 71.3 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn…
|
| CHEMBL3220543 ChEMBL | P16232 | 7.09 ~81.3 nM | 427.6 Da LogP 3.27 TPSA 82.5 | ✓ Ro5 | ✓ Clean |
CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O…
|
| 21T ChEMBL | P16232 | 7.07 ~85.1 nM | 421.5 Da LogP 4.42 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5C…
|
| CHEMBL1642595 ChEMBL | P16232 | 7.07 ~85.1 nM | 504.5 Da LogP 5.04 TPSA 92.9 | 2 viol. | ✓ Clean |
C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)…
|
| CBW ChEMBL | P16232 | 7.05 ~89.1 nM | 470.7 Da LogP 6.41 TPSA 74.6 | 1 viol. | ✓ Clean |
CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…
|
| CHEMBL3291351 ChEMBL | P16232 | 7.04 ~91.2 nM | 296.4 Da LogP 3.66 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c…
|
| CHEMBL5408952 ChEMBL | Q7Z5P4 | 7.01 ~97.7 nM | 333.3 Da LogP 1.56 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3)s2)c1=O
|
| CHEMBL5415759 ChEMBL | Q7Z5P4 | 7.01 ~97.7 nM | 333.3 Da LogP 1.56 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(F)c3)s2)c1=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 |
|---|---|---|---|---|---|
| ZINC1081487 ZINC | 1.000 | 270.3 Da LogP 4.26 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
|
| ZINC1691401 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…
|
| ZINC16952957 ZINC | 1.000 | 306.4 Da LogP 4.32 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C/c1ccc(O)cc1
|
| ZINC17129255 ZINC | 1.000 | 237.2 Da LogP -1.29 TPSA 138.0 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
|
| ZINC17129257 ZINC | 1.000 | 237.2 Da LogP -1.29 TPSA 138.0 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
|
| ZINC17129259 ZINC | 1.000 | 237.2 Da LogP -1.29 TPSA 138.0 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
|
| ZINC18275062 ZINC | 1.000 | 237.2 Da LogP -1.29 TPSA 138.0 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
|
| ZINC2053487502 ZINC | 1.000 | 270.3 Da LogP 4.26 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccc(F)cc1)C=Cc1ccc(F)cc1
|
| ZINC2069464974 ZINC | 1.000 | 341.5 Da LogP 1.94 TPSA 60.8 | ✓ Ro5 | ✓ Clean |
O=C(C[C@]1(c2ccccc2)[C@@H]2CC3C[C@H]1C[C@H](C2)…
|
| ZINC2069600343 ZINC | 1.000 | 341.5 Da LogP 1.94 TPSA 60.8 | ✓ Ro5 | ✓ Clean |
O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H…
|
| ZINC2069604629 ZINC | 1.000 | 341.5 Da LogP 1.94 TPSA 60.8 | ✓ Ro5 | ✓ Clean |
O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H…
|
| ZINC2293279604 ZINC | 1.000 | 306.4 Da LogP 4.32 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1C(=Cc2ccc(O)cc2)CCCC1=Cc1ccc(O)cc1
|
| ZINC253497590 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…
|
| ZINC253497948 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…
|
| ZINC253928529 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…
|
| ZINC289133 ZINC | 1.000 | 306.4 Da LogP 4.32 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
|
| ZINC38145858 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…
|
| ZINC38145859 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…
|
| ZINC3849577 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…
|
| ZINC3849581 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…
|
| ZINC3849584 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…
|
| ZINC3849784 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…
|
| ZINC3849785 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…
|
| ZINC3861550 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…
|
| ZINC3861661 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…
|
| ZINC3869419 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…
|
| ZINC3875364 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…
|
| ZINC4073949 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…
|
| ZINC43194232 ZINC | 1.000 | 341.5 Da LogP 1.94 TPSA 60.8 | ✓ Ro5 | ✓ Clean |
O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
|
| ZINC4603546 ZINC | 1.000 | 306.4 Da LogP 4.32 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
|
| ZINC4743888 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…
|
| ZINC58655571 ZINC | 1.000 | 423.9 Da LogP 3.66 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…
|
| ZINC72190293 ZINC | 1.000 | 423.9 Da LogP 3.66 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…
|
| ZINC7996759 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…
|
| ZINC81132361 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…
|
| ZINC81132362 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…
|
| ZINC82230076 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…
|
| ZINC9231975 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…
|
| ZINC948 ZINC | 1.000 | 290.4 Da LogP 3.96 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…
|
| ZINC95578030 ZINC | 1.000 | 421.5 Da LogP 4.42 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc…
|
| ZINC257345656 ZINC | 0.854 | 304.5 Da LogP 4.35 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…
|
| ZINC257345657 ZINC | 0.854 | 304.5 Da LogP 4.35 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…
|
| ZINC257345658 ZINC | 0.854 | 304.5 Da LogP 4.35 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…
|
| ZINC257345659 ZINC | 0.854 | 304.5 Da LogP 4.35 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…
|
| ZINC7998083 ZINC | 0.850 | 267.2 Da LogP -1.93 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c…
|
| ZINC8568890 ZINC | 0.850 | 267.2 Da LogP -1.93 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2…
|
| ZINC8602624 ZINC | 0.850 | 267.2 Da LogP -1.93 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c…
|
| ZINC17251668 ZINC | 0.846 | 292.3 Da LogP 3.93 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C\c2ccc(O)cc2)CC/C1=C/c1ccc(O)cc1
|
| ZINC174938 ZINC | 0.846 | 292.3 Da LogP 3.93 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C\c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1
|
| ZINC5955757 ZINC | 0.846 | 292.3 Da LogP 3.93 TPSA 57.5 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)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.