KpATCC43816 Protein target profile
drug resistance transporter, Bcr/CflA subfamily protein
Accession: VK055_4906
Length
398
Pocket druggability (P2Rank · AlphaFold DB model)
0.884
Direct ligand evidence
0
154 total records
Functional annotation
0 EC
8 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
No similar human protein detected
The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.67. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.88.
Review the complete evidence below
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
- No hit
- Gut microbiome similarity
- 2.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 85.316 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 89.91 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
Druggability (P2Rank)
0.884
Druggability (FPocket)
0.673
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
105 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MTLKQNSSLGIVFILGLLAMLMPLSIDMYLPALPVIAAQYNVPDGSAQMTLSTYILGFALGQLLYGPMADSLGRKPVILGGTLVFAAAAVACALSQTVDMLIVMRFFHGLAAAAASVVINALMRDIYPKDEFSRMMSFVMLVTTIAPLVAPMVGGAVLVWFSWHAIFWILALVALLASLMIGLFIRETLPAERRQPFHLRTTLGNFATLFRHKRVLSYMLASGFSFAGMFSFLSAGPFVYININHVAPQHFGYYFALNIVFLFLMTMFNSRFVRRVGALRMFRAGLWIQFAIAVWMVVCALLDVGFWSLVIGVAAFVGCVSMVSSNAMAVILDEFPHMAGTASSLAGTFRFGIGAIIGALLSMATFTTAWPMLISIAFCATCSIFFSLYASRRRKIAR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
8 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
8- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.
- GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
- GO:0042908 The directed movement of a xenobiotic into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out).
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
53 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 186 | 214 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 285 | 307 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 273 | 283 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 370 | 390 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 124 | 134 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 7 | 26 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 10 | 395 | SUPERFAMILY | SSF103473 | MFS general substrate transporter |
| 10 | 395 | InterPro | IPR036259 | MFS transporter superfamily |
| 52 | 188 | NCBIfam | TIGR00880 | efflux MFS transporter |
| 52 | 188 | InterPro | IPR004734 | Multidrug resistance protein |
| 47 | 65 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 311 | 330 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 215 | 241 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 37 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 66 | 76 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 391 | 398 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 77 | 96 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 368 | 390 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 135 | 160 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 11 | 392 | PANTHER | PTHR23502 | MAJOR FACILITATOR SUPERFAMILY |
| 253 | 272 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 11 | 395 | ProSiteProfiles | PS50850 | Major facilitator superfamily (MFS) profile. |
| 11 | 395 | InterPro | IPR020846 | Major facilitator superfamily domain |
| 8 | 390 | NCBIfam | TIGR00710 | Bcr/CflA family efflux MFS transporter |
| 8 | 390 | InterPro | IPR004812 | Drug resistance transporter Bcr/CmlA subfamily |
| 304 | 308 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 242 | 252 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 12 | 390 | CDD | cd17320 | MFS_MdfA_MDR_like |
| 365 | 369 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 102 | 123 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 284 | 303 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 76 | 98 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 7 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 309 | 332 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 137 | 159 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 16 | 359 | Pfam | PF07690 | Major Facilitator Superfamily |
| 16 | 359 | InterPro | IPR011701 | Major facilitator superfamily |
| 8 | 19 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 333 | 343 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 20 | 37 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 38 | 46 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 102 | 124 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 344 | 364 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 219 | 241 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 251 | 273 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 11 | 389 | FunFam | G3DSA:1.20.1720.10:FF:000005 | Bcr/CflA family efflux transporter |
| 166 | 185 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 50 | 69 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 342 | 364 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 163 | 185 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 161 | 165 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 11 | 389 | Gene3D | G3DSA:1.20.1720.10 | Multidrug resistance protein D |
| 97 | 101 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
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 · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.884
Likely same site as FPocket 21
4.3 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.485
Surrounding area
Pocket 3
P2Rank #3
0.202
Surrounding area
Pocket 4
P2Rank #4
0.019
Surrounding area
Pocket 5
P2Rank #5
0.018
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #20
0.673
Surrounding area
Pocket 2
FPocket #5
0.504
Surrounding area
Pocket 3
FPocket #18
0.468
Surrounding area
Pocket 4
FPocket #21
0.245
Likely same site as P2Rank 1
4.3 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.861
Surrounding area
Pocket 2
P2Rank #2
0.442
Surrounding area
Pocket 3
P2Rank #3
0.2
Surrounding area
Pocket 4
P2Rank #4
0.073
Surrounding area
Pocket 5
P2Rank #5
0.053
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #20
0.851
Surrounding area
Pocket 2
FPocket #16
0.288
Surrounding area
Pocket 3
FPocket #13
0.202
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_A0A0H3H0W3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_4906
|
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.
154 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
104
records from similar proteins
Structural ligands
4
0 loaded crystals
Measured bioactivity
100
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.
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 |
|---|---|---|---|---|---|---|
| CLM RCSB PDB | P0AEY8 | 323.1 Da LogP 0.91 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…
|
|
| DXC RCSB PDB | P0AEY8 | 392.6 Da LogP 4.48 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…
|
|
| KHJ RCSB PDB | P0AEY8 | 186.3 Da LogP 1.00 TPSA 7.8 | ✓ Ro5 | ✓ Clean |
C[n+]1ccc(cc1)c2cc[n+](cc2)C
|
|
| LDA RCSB PDB | P0AEY8 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL333888 ChEMBL | P0AEY8 | 6.52 ~302.0 nM | 546.6 Da LogP 1.41 TPSA 181.6 | 2 viol. | ✓ Clean |
CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C…
|
| CHEMBL339030 ChEMBL | P0AEY8 | 6.52 ~302.0 nM | 544.6 Da LogP 1.15 TPSA 181.6 | 2 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
|
| CHEMBL122262 ChEMBL | P0AEY8 | 6.40 ~398.1 nM | 532.6 Da LogP 1.02 TPSA 181.6 | 2 viol. | ✓ Clean |
CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…
|
| CHEMBL331492 ChEMBL | P0AEY8 | 6.40 ~398.1 nM | 528.6 Da LogP 2.18 TPSA 161.4 | 1 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
|
| CHEMBL420159 ChEMBL | P0AEY8 | 6.30 ~501.2 nM | 532.6 Da LogP 1.01 TPSA 181.6 | 2 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
|
| CHEMBL339999 ChEMBL | P0AEY8 | 6.22 ~602.6 nM | 558.7 Da LogP 1.54 TPSA 181.6 | 2 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
|
| CHEMBL421456 ChEMBL | P0AEY8 | 6.22 ~602.6 nM | 553.0 Da LogP 0.84 TPSA 181.6 | 2 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
|
| CHEMBL123933 ChEMBL | P0AEY8 | 6.16 ~691.8 nM | 518.6 Da LogP 0.77 TPSA 181.6 | 2 viol. | ✓ Clean |
CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O…
|
| CHEMBL124794 ChEMBL | P0AEY8 | 6.16 ~691.8 nM | 582.6 Da LogP 0.42 TPSA 204.7 | 2 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…
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| CHEMBL125490 ChEMBL | P0AEY8 | 6.16 ~691.8 nM | 504.6 Da LogP 0.39 TPSA 181.6 | 2 viol. | ✓ Clean |
CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C…
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| CHEMBL338009 ChEMBL | P0AEY8 | 6.16 ~691.8 nM | 518.6 Da LogP 0.78 TPSA 181.6 | 2 viol. | ✓ Clean |
CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=…
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| CHEMBL122174 ChEMBL | P0AEY8 | 6.10 ~794.3 nM | 532.6 Da LogP 1.17 TPSA 181.6 | 2 viol. | ✓ Clean |
CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)…
|
| CHEMBL334080 ChEMBL | P0AEY8 | 6.00 ~1.0 µM | 643.8 Da LogP 1.07 TPSA 180.1 | 3 viol. | ✓ Clean |
CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(…
|
| 4YH ChEMBL | P0A0J7 | — | 454.6 Da LogP 5.09 TPSA 64.0 | 1 viol. | ✓ Clean |
CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…
|
| 8PR ChEMBL | P0A0J7 | — | 329.4 Da LogP 3.33 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
|
| CEL ChEMBL | P0A0J7 | — | 381.4 Da LogP 3.51 TPSA 78.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
|
| CHEMBL1084589 ChEMBL | P0A0J7 | — | 468.6 Da LogP 4.23 TPSA 91.4 | ✓ Ro5 | Alert |
CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)/C(=…
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| CHEMBL1085319 ChEMBL | P0A0J7 | — | 454.6 Da LogP 3.92 TPSA 91.4 | ✓ Ro5 | Alert |
CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)C(…
|
| CHEMBL1085320 ChEMBL | P0A0J7 | — | 454.6 Da LogP 3.84 TPSA 80.4 | ✓ Ro5 | Alert |
CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)C…
|
| CHEMBL1087296 ChEMBL | P0A0J7 | — | 271.3 Da LogP 2.61 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1
|
| CHEMBL12089 ChEMBL | P0A0J7 | — | 371.8 Da LogP 0.10 TPSA 40.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl…
|
| CHEMBL1304422 ChEMBL | P28873 | — | 514.5 Da LogP 4.37 TPSA 86.7 | 1 viol. | ✓ Clean |
O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O…
|
| CHEMBL1304489 ChEMBL | P28873 | — | 390.2 Da LogP 3.19 TPSA 120.1 | ✓ Ro5 | ✓ Clean |
NC(=O)c1nc(-c2ccco2)nc2c1nc(O)n2-c1ccc(Cl)c(Cl)…
|
| CHEMBL141664 ChEMBL | P0A0J7 | — | 324.4 Da LogP 4.16 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1
|
| CHEMBL142493 ChEMBL | P0A0J7 | — | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC
|
| CHEMBL144721 ChEMBL | P0A0J7 | — | 298.3 Da LogP 3.61 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1
|
| CHEMBL145203 ChEMBL | P0A0J7 | — | 341.4 Da LogP 3.67 TPSA 48.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC
|
| CHEMBL145666 ChEMBL | P0A0J7 | — | 314.3 Da LogP 3.31 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1
|
| CHEMBL148216 ChEMBL | P0A0J7 | — | 358.4 Da LogP 3.63 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(OC)c1
|
| CHEMBL1630217 ChEMBL | P0A0J7 | — | 622.1 Da LogP 3.75 TPSA 99.7 | 1 viol. | ✓ Clean |
COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH…
|
| CHEMBL1630218 ChEMBL | P0A0J7 | — | 622.1 Da LogP 3.75 TPSA 99.7 | 1 viol. | ✓ Clean |
COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]…
|
| CHEMBL1642586 ChEMBL | P0A0J7 | — | 724.7 Da LogP 4.72 TPSA 222.6 | 3 viol. | ✓ Clean |
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)…
|
| CHEMBL1651180 ChEMBL | P0A0J7 | — | 378.5 Da LogP 5.41 TPSA 34.6 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1
|
| CHEMBL1891367 ChEMBL | P28873 | — | 683.5 Da LogP 5.77 TPSA 101.9 | 2 viol. | ✓ Clean |
O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4…
|
| CHEMBL2048632 ChEMBL | P0A0J7 | — | 452.9 Da LogP 4.88 TPSA 107.1 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2cc…
|
| CHEMBL2158992 ChEMBL | P0A0J7 | — | 313.4 Da LogP 3.66 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
|
| CHEMBL2158993 ChEMBL | P0A0J7 | — | 385.5 Da LogP 3.55 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)/C=C/c2cccc(OCCN(C)C)c2)c(OC)c1OC
|
| CHEMBL2158994 ChEMBL | P0A0J7 | — | 295.4 Da LogP 3.52 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
|
| CHEMBL2158995 ChEMBL | P0A0J7 | — | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC
|
| CHEMBL2158996 ChEMBL | P0A0J7 | — | 338.4 Da LogP 3.61 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=CCOc1ccccc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1
|
| CHEMBL2158997 ChEMBL | P0A0J7 | — | 313.4 Da LogP 3.66 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1
|
| CHEMBL2158998 ChEMBL | P0A0J7 | — | 387.5 Da LogP 5.32 TPSA 38.8 | 1 viol. | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1
|
| CHEMBL2158999 ChEMBL | P0A0J7 | — | 338.5 Da LogP 3.59 TPSA 32.8 | ✓ Ro5 | Alert |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
|
| CHEMBL2159000 ChEMBL | P0A0J7 | — | 388.4 Da LogP 4.82 TPSA 61.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)c2cccc(OC(=O)c3ccccc3)c2)cc(OC…
|
| CHEMBL2159001 ChEMBL | P0A0J7 | — | 320.4 Da LogP 3.39 TPSA 53.3 | ✓ Ro5 | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1
|
| CHEMBL2159002 ChEMBL | P0A0J7 | — | 313.4 Da LogP 3.66 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCOc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1
|
| CHEMBL223643 ChEMBL | P0A0J7 | — | 1111.3 Da LogP 2.34 TPSA 332.4 | 3 viol. | ✓ Clean |
CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC…
|
| CHEMBL224214 ChEMBL | P0A0J7 | — | 204.6 Da LogP 2.16 TPSA 72.0 | ✓ Ro5 | Alert |
N#CC(C#N)=NNc1cccc(Cl)c1
|
| CHEMBL290185 ChEMBL | P0A0J7 | — | 206.2 Da LogP 1.01 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1
|
| CHEMBL328060 ChEMBL | P0A0J7 | — | 494.5 Da LogP 3.47 TPSA 148.1 | ✓ Ro5 | ✓ Clean |
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…
|
| CHEMBL358518 ChEMBL | P0A0J7 | — | 284.3 Da LogP 3.31 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1
|
| CHEMBL3741903 ChEMBL | P0A0J7 | — | 560.7 Da LogP 4.97 TPSA 109.0 | 1 viol. | ✓ Clean |
CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=…
|
| CHEMBL4161736 ChEMBL | P0A0J7 | — | 420.6 Da LogP 5.56 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1
|
| CHEMBL4162139 ChEMBL | P0A0J7 | — | 420.6 Da LogP 5.56 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1
|
| CHEMBL4163342 ChEMBL | P0A0J7 | — | 438.6 Da LogP 5.43 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)c…
|
| CHEMBL4164426 ChEMBL | P0A0J7 | — | 450.6 Da LogP 5.57 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)…
|
| CHEMBL4164737 ChEMBL | P0A0J7 | — | 408.5 Da LogP 5.42 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1
|
| CHEMBL4167074 ChEMBL | P0A0J7 | — | 434.6 Da LogP 5.95 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1
|
| CHEMBL4168315 ChEMBL | P0A0J7 | — | 511.7 Da LogP 5.90 TPSA 47.1 | 2 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccc(OC…
|
| CHEMBL4168943 ChEMBL | P0A0J7 | — | 438.6 Da LogP 5.43 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)c…
|
| CHEMBL4169246 ChEMBL | P0A0J7 | — | 408.5 Da LogP 5.42 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1
|
| CHEMBL4169284 ChEMBL | P0A0J7 | — | 450.6 Da LogP 5.57 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)…
|
| CHEMBL4170063 ChEMBL | P0A0J7 | — | 434.6 Da LogP 5.95 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1
|
| CHEMBL4170066 ChEMBL | P0A0J7 | — | 558.7 Da LogP 6.16 TPSA 71.5 | 2 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…
|
| CHEMBL4171147 ChEMBL | P0A0J7 | — | 558.7 Da LogP 6.16 TPSA 71.5 | 2 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(…
|
| CHEMBL4171241 ChEMBL | P0A0J7 | — | 421.5 Da LogP 3.98 TPSA 55.9 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1
|
| CHEMBL4172225 ChEMBL | P0A0J7 | — | 464.6 Da LogP 5.96 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)cc(OC)c3n2…
|
| CHEMBL4172372 ChEMBL | P0A0J7 | — | 408.5 Da LogP 5.42 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1
|
| CHEMBL4172781 ChEMBL | P0A0J7 | — | 421.5 Da LogP 3.98 TPSA 55.9 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1
|
| CHEMBL4174957 ChEMBL | P0A0J7 | — | 528.6 Da LogP 6.15 TPSA 62.3 | 2 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3ccc…
|
| CHEMBL4175014 ChEMBL | P0A0J7 | — | 558.7 Da LogP 6.16 TPSA 71.5 | 2 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(O…
|
| CHEMBL4175717 ChEMBL | P0A0J7 | — | 438.6 Da LogP 5.43 TPSA 53.1 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)c…
|
| CHEMBL4176162 ChEMBL | P0A0J7 | — | 394.5 Da LogP 5.03 TPSA 43.8 | 1 viol. | ✓ Clean |
CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1
|
| CHEMBL422481 ChEMBL | P0A0J7 | — | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1
|
| CHEMBL434066 ChEMBL | P0A0J7 | — | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1
|
| CHEMBL4483762 ChEMBL | P0A0J7 | — | 357.4 Da LogP 2.93 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CCC(/C=C/C(=O)N1CCC[C@@H]1C(=O)OC)=C\c1ccc2c(c1…
|
| CHEMBL4530442 ChEMBL | P0A0J7 | — | 411.9 Da LogP 3.75 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/C1=C(Cl)c2…
|
| CHEMBL463095 ChEMBL | P0A0J7 | — | 298.3 Da LogP 3.62 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
|
| CHEMBL469266 ChEMBL | P0A0J7 | — | 238.2 Da LogP 3.74 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
|
| CHEMBL472329 ChEMBL | P0A0J7 | — | 294.4 Da LogP 1.24 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO
|
| CHEMBL4764996 ChEMBL | P0A0J7 | — | 222.2 Da LogP 1.17 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
O=C1NC(=S)N/C1=C\c1ccc(F)cc1
|
| CHEMBL487602 ChEMBL | P0A0J7 | — | 286.5 Da LogP 5.55 TPSA 20.2 | 1 viol. | ✓ Clean |
CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
|
| CHEMBL5180154 ChEMBL | P0A0J7 | — | 442.2 Da LogP 6.17 TPSA 24.4 | 1 viol. | ✓ Clean |
Brc1ccc(C2=NC(c3ccc(Br)cc3)Nc3ccccc32)cc1
|
| CHEMBL5183287 ChEMBL | P0A0J7 | — | 388.9 Da LogP 5.89 TPSA 24.8 | 1 viol. | ✓ Clean |
C=CCOc1ccc(C2N=C(c3ccccc3)c3cc(Cl)ccc3N2C)cc1
|
| CHEMBL5184912 ChEMBL | P0A0J7 | — | 326.8 Da LogP 5.03 TPSA 37.5 | 1 viol. | ✓ Clean |
Fc1ccccc1C1=NC(c2ccco2)Nc2ccc(Cl)cc21
|
| CHEMBL5189886 ChEMBL | P0A0J7 | — | 411.7 Da LogP 6.09 TPSA 15.6 | 1 viol. | ✓ Clean |
CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1
|
| CHEMBL5197459 ChEMBL | P0A0J7 | — | 344.4 Da LogP 4.67 TPSA 42.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1OC
|
| CHEMBL519793 ChEMBL | P0A0J7 | — | 354.3 Da LogP 3.57 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
COc1cc(OC(C)=O)ccc1-c1oc2cc3c(cc2c1C=O)OCO3
|
| CHEMBL5199021 ChEMBL | P0A0J7 | — | 332.8 Da LogP 5.33 TPSA 15.6 | 1 viol. | ✓ Clean |
CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccccc1
|
| CHEMBL520369 ChEMBL | P0A0J7 | — | 494.5 Da LogP 3.47 TPSA 148.1 | ✓ Ro5 | ✓ Clean |
COc1cc([C@H]2Oc3c(OC)cc(-c4cc(=O)c5c(O)cc(O)cc5…
|
| CHEMBL539923 ChEMBL | P0A0J7 | — | 666.5 Da LogP 3.75 TPSA 99.7 | 1 viol. | ✓ Clean |
COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[n…
|
| CHEMBL5402153 ChEMBL | P0A0J7 | — | 472.5 Da LogP 4.17 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
O=C1C=CC[C@@H]([C@H](O)[C@@H](c2ccccc2)c2c(O)cc…
|
| CHEMBL5409878 ChEMBL | P0A0J7 | — | 472.5 Da LogP 4.17 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc3…
|
| CHEMBL5427043 ChEMBL | P0A0J7 | — | 472.5 Da LogP 4.17 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
O=C1C=CC[C@H]([C@@H](O)[C@H](c2ccccc2)c2c(O)cc(…
|
| CHEMBL5433605 ChEMBL | P0A0J7 | — | 472.5 Da LogP 4.17 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
O=C1C=CC[C@@H]([C@@H](O)[C@@H](c2ccccc2)c2c(O)c…
|
| CHEMBL555456 ChEMBL | P0A0J7 | — | 684.5 Da LogP 3.47 TPSA 109.0 | 1 viol. | ✓ Clean |
COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=…
|
| CHEMBL772 ChEMBL | P0A0J7 | — | 608.7 Da LogP 4.17 TPSA 117.8 | 1 viol. | Alert |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4…
|
| CHEMBL89401 ChEMBL | P0A0J7 | — | 464.4 Da LogP 3.46 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc…
|
| CHEMBL91638 ChEMBL | P0A0J7 | — | 464.4 Da LogP 3.46 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)c…
|
| Z80 ChEMBL | P0A0J7 | — | 318.9 Da LogP 4.89 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
|
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 |
|---|---|---|---|---|---|
| ZINC11852682 ZINC | 1.000 | 436.5 Da LogP 4.55 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(…
|
| ZINC11852683 ZINC | 1.000 | 436.5 Da LogP 4.55 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C…
|
| ZINC12403089 ZINC | 1.000 | 222.2 Da LogP 1.17 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
O=C1NC(=S)N/C1=C\c1ccc(F)cc1
|
| ZINC12493596 ZINC | 1.000 | 392.6 Da LogP 4.48 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…
|
| ZINC13476679 ZINC | 1.000 | 339.4 Da LogP 4.07 TPSA 47.9 | ✓ Ro5 | Alert |
COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
|
| ZINC1531693 ZINC | 1.000 | 271.3 Da LogP 2.61 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1
|
| ZINC161387 ZINC | 1.000 | 204.6 Da LogP 2.16 TPSA 72.0 | ✓ Ro5 | Alert |
N#CC(C#N)=NNc1cccc(Cl)c1
|
| ZINC2040528018 ZINC | 1.000 | 416.5 Da LogP 4.23 TPSA 83.6 | ✓ Ro5 | Alert |
O=C(O)CCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S
|
| ZINC2295491526 ZINC | 1.000 | 339.4 Da LogP 4.07 TPSA 47.9 | ✓ Ro5 | Alert |
COc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1OC
|
| ZINC2355120 ZINC | 1.000 | 339.4 Da LogP 3.98 TPSA 62.9 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1
|
| ZINC24246 ZINC | 1.000 | 238.2 Da LogP 3.74 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
|
| ZINC2434684 ZINC | 1.000 | 416.5 Da LogP 4.23 TPSA 83.6 | ✓ Ro5 | Alert |
O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC…
|
| ZINC2434685 ZINC | 1.000 | 416.5 Da LogP 4.23 TPSA 83.6 | ✓ Ro5 | Alert |
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…
|
| ZINC2445091 ZINC | 1.000 | 325.4 Da LogP 3.59 TPSA 62.9 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
|
| ZINC2570895 ZINC | 1.000 | 381.4 Da LogP 3.51 TPSA 78.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…
|
| ZINC257235 ZINC | 1.000 | 339.4 Da LogP 4.07 TPSA 47.9 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
|
| ZINC257356883 ZINC | 1.000 | 392.6 Da LogP 4.48 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…
|
| ZINC257356885 ZINC | 1.000 | 392.6 Da LogP 4.48 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…
|
| ZINC2644713 ZINC | 1.000 | 470.6 Da LogP 4.08 TPSA 84.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…
|
| ZINC27552353 ZINC | 1.000 | 298.3 Da LogP 3.61 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1
|
| ZINC3881970 ZINC | 1.000 | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC
|
| ZINC39973 ZINC | 1.000 | 222.2 Da LogP 1.17 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
O=C1NC(=S)N/C1=C/c1ccc(F)cc1
|
| ZINC44027 ZINC | 1.000 | 318.9 Da LogP 4.89 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
|
| ZINC527385 ZINC | 1.000 | 329.4 Da LogP 3.33 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
|
| ZINC527386 ZINC | 1.000 | 329.4 Da LogP 3.33 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
|
| ZINC527387 ZINC | 1.000 | 329.4 Da LogP 3.33 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1
|
| ZINC5351683 ZINC | 1.000 | 387.4 Da LogP 3.12 TPSA 98.1 | ✓ Ro5 | Alert |
O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c…
|
| ZINC5351688 ZINC | 1.000 | 387.4 Da LogP 3.12 TPSA 98.1 | ✓ Ro5 | Alert |
O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)…
|
| ZINC5720288 ZINC | 1.000 | 284.3 Da LogP 3.31 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1
|
| ZINC6016610 ZINC | 1.000 | 296.4 Da LogP 2.65 TPSA 47.0 | ✓ Ro5 | ✓ Clean |
COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
|
| ZINC7122480 ZINC | 1.000 | 316.3 Da LogP 2.59 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
|
| ZINC7525 ZINC | 1.000 | 329.4 Da LogP 3.33 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1
|
| ZINC8693825 ZINC | 1.000 | 475.5 Da LogP 0.93 TPSA 131.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…
|
| ZINC9632267 ZINC | 1.000 | 431.5 Da LogP 2.67 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…
|
| ZINC2438269 ZINC | 0.979 | 311.3 Da LogP 3.20 TPSA 62.9 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCC1
|
| ZINC3779067 ZINC | 0.978 | 336.4 Da LogP 3.10 TPSA 40.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
|
| ZINC13536861 ZINC | 0.974 | 285.3 Da LogP 3.00 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1
|
| ZINC1529772 ZINC | 0.974 | 285.3 Da LogP 3.00 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
|
| ZINC1857743007 ZINC | 0.974 | 285.3 Da LogP 3.00 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
|
| ZINC5368587 ZINC | 0.974 | 285.3 Da LogP 3.00 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1
|
| ZINC5945454 ZINC | 0.974 | 285.3 Da LogP 3.00 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1
|
| ZINC1809789 ZINC | 0.957 | 210.4 Da LogP 3.45 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C#CC[N+](C)(C)CCCCCCCCC
|
| ZINC1835275 ZINC | 0.957 | 252.5 Da LogP 4.62 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C#CC[N+](C)(C)CCCCCCCCCCCC
|
| ZINC2274039 ZINC | 0.957 | 224.4 Da LogP 3.84 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C#CC[N+](C)(C)CCCCCCCCCC
|
| ZINC11852684 ZINC | 0.940 | 450.6 Da LogP 4.86 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2c…
|
| ZINC11852685 ZINC | 0.940 | 450.6 Da LogP 4.86 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2cc…
|
| ZINC12648295 ZINC | 0.936 | 405.5 Da LogP 4.99 TPSA 39.7 | ✓ Ro5 | ✓ Clean |
Fc1ccc(-c2ccc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO…
|
| ZINC1077173 ZINC | 0.900 | 422.5 Da LogP 4.24 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc…
|
| ZINC1077174 ZINC | 0.900 | 422.5 Da LogP 4.24 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2cccc…
|
| ZINC2415873 ZINC | 0.897 | 430.5 Da LogP 4.62 TPSA 83.6 | ✓ Ro5 | Alert |
O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)S…
|
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.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL333888
ChEMBL
CHEMBL339030
ChEMBL
CHEMBL122262
ChEMBL
CHEMBL331492
ChEMBL
CHEMBL420159
ChEMBL
CHEMBL339999
ChEMBL
CHEMBL421456
ChEMBL
CHEMBL123933
ChEMBL
CHEMBL124794
ChEMBL
CHEMBL125490
ChEMBL
CHEMBL338009
ChEMBL
CHEMBL122174
ChEMBL
CHEMBL334080
ChEMBL
4YH
ChEMBL
8PR
ChEMBL
CEL
ChEMBL
CHEMBL1084589
ChEMBL
CHEMBL1085319
ChEMBL
CHEMBL1085320
ChEMBL
CHEMBL1087296
ChEMBL
CHEMBL12089
ChEMBL
CHEMBL1304422
ChEMBL
CHEMBL1304489
ChEMBL
CHEMBL141664
ChEMBL
CHEMBL142493
ChEMBL
CHEMBL144721
ChEMBL
CHEMBL145203
ChEMBL
CHEMBL145666
ChEMBL
CHEMBL148216
ChEMBL
CHEMBL1630217
ChEMBL
CHEMBL1630218
ChEMBL
CHEMBL1642586
ChEMBL
CHEMBL1651180
ChEMBL
CHEMBL1891367
ChEMBL
CHEMBL2048632
ChEMBL
CHEMBL2158992
ChEMBL
CHEMBL2158993
ChEMBL
CHEMBL2158994
ChEMBL
CHEMBL2158995
ChEMBL
CHEMBL2158996
ChEMBL
CHEMBL2158997
ChEMBL
CHEMBL2158998
ChEMBL
CHEMBL2158999
ChEMBL
CHEMBL2159000
ChEMBL
CHEMBL2159001
ChEMBL
CHEMBL2159002
ChEMBL
CHEMBL223643
ChEMBL
CHEMBL224214
ChEMBL
CHEMBL290185
ChEMBL
CHEMBL328060
ChEMBL
CHEMBL358518
ChEMBL
CHEMBL3741903
ChEMBL
CHEMBL4161736
ChEMBL
CHEMBL4162139
ChEMBL
CHEMBL4163342
ChEMBL
CHEMBL4164426
ChEMBL
CHEMBL4164737
ChEMBL
CHEMBL4167074
ChEMBL
CHEMBL4168315
ChEMBL
CHEMBL4168943
ChEMBL
CHEMBL4169246
ChEMBL
CHEMBL4169284
ChEMBL
CHEMBL4170063
ChEMBL
CHEMBL4170066
ChEMBL
CHEMBL4171147
ChEMBL
CHEMBL4171241
ChEMBL
CHEMBL4172225
ChEMBL
CHEMBL4172372
ChEMBL
CHEMBL4172781
ChEMBL
CHEMBL4174957
ChEMBL
CHEMBL4175014
ChEMBL
CHEMBL4175717
ChEMBL
CHEMBL4176162
ChEMBL
CHEMBL422481
ChEMBL
CHEMBL434066
ChEMBL
CHEMBL4483762
ChEMBL
CHEMBL4530442
ChEMBL
CHEMBL463095
ChEMBL
CHEMBL469266
ChEMBL
CHEMBL472329
ChEMBL
CHEMBL4764996
ChEMBL
CHEMBL487602
ChEMBL
CHEMBL5180154
ChEMBL
CHEMBL5183287
ChEMBL
CHEMBL5184912
ChEMBL
CHEMBL5189886
ChEMBL
CHEMBL5197459
ChEMBL
CHEMBL519793
ChEMBL
CHEMBL5199021
ChEMBL
CHEMBL520369
ChEMBL
CHEMBL539923
ChEMBL
CHEMBL5402153
ChEMBL
CHEMBL5409878
ChEMBL
CHEMBL5427043
ChEMBL
CHEMBL5433605
ChEMBL
CHEMBL555456
ChEMBL
CHEMBL772
ChEMBL
CHEMBL89401
ChEMBL
CHEMBL91638
ChEMBL
Z80