Length
464
Pocket druggability (P2Rank · AlphaFold DB model)
0.954
Direct ligand evidence
0
154 total records
Functional annotation
0 EC
6 GO
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.95.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
4 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 37.624%. This target also has a predicted binding pocket (P2Rank 0.95) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
110 of 4744 screened genomes (2.3%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.95) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak predicted binding pocket
FPocket selected-pocket score 0.25.
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 (%)
- 37.624 Lower values reduce human off-target concern.
- Human E-value
- 1.09e-12
- Gut microbiome similarity
- 2.3% 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.
Structure confidence
- ColabFold pLDDT
- 90.51 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)
0.954
Druggability (FPocket)
0.253
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
110 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MPDNKKQGRSNKTMTFFVCFLAALAGLLFGLDIGVIAGALPFIANEFQISAHTQEWVVSSMMFGAAVGAVGSGWLSFKLGRKKSLMIGAILFVAGSLFSAAAPNVEILLVSRVLLGLAVGVASYTAPLYLSEIAPEKIRGSMISMYQLMITIGILGAYLSDTAFSYSGAWRWMLGVIIIPAVLLLIGVIFLPDSPRWFAAKRRFVDAERVLLRLRDTSAEAKRELDEIRESLKVKQSGWSLFKDNSNFRRAVFLGILLQVMQQFTGMNVIMYYAPKIFELAGYANTTEQMWGTVIVGLTNVLATFIAIGLVDRWGRKPTLILGFIVMAAGMGVLGTMMHIGIHSSTAQYIAVLMLLMFIVGFAMSAGPLIWVLCSEIQPLKGRDFGITCSTATNWIANMIVGATFLTMLNSLGSANTFWVYGGLNVLFILLTLWLIPETKNVSLEHIERNLMQGRPLREIGARD
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
6 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
6- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- 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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- 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:0015149 Enables the transfer of a hexose sugar, a monosaccharide with 6 carbon atoms, from one side of a membrane to the other.
- GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
65 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 21 | 43 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 13 | 448 | SUPERFAMILY | SSF103473 | MFS general substrate transporter |
| 13 | 448 | InterPro | IPR036259 | MFS transporter superfamily |
| 104 | 108 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 193 | 250 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 7 | 447 | NCBIfam | TIGR00879 | sugar porter family MFS transporter |
| 7 | 447 | InterPro | IPR003663 | Sugar/inositol transporter |
| 109 | 130 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 252 | 274 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 161 | 171 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 407 | 417 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 18 | 450 | Pfam | PF00083 | Sugar (and other) transporter |
| 18 | 450 | InterPro | IPR005828 | Major facilitator, sugar transporter-like |
| 108 | 130 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 374 | 384 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 58 | 77 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 169 | 191 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 211 | 231 | Coils | Coil | Coil |
| 1 | 15 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 8 | 453 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 8 | 453 | InterPro | IPR036259 | MFS transporter superfamily |
| 290 | 311 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 131 | 141 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 16 | 44 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 84 | 103 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 45 | 55 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 21 | 438 | CDD | cd17315 | MFS_GLUT_like |
| 307 | 323 | ProSitePatterns | PS00216 | Sugar transport proteins signature 1. |
| 307 | 323 | InterPro | IPR005829 | Sugar transporter, conserved site |
| 172 | 192 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 18 | 440 | ProSiteProfiles | PS50850 | Major facilitator superfamily (MFS) profile. |
| 18 | 440 | InterPro | IPR020846 | Major facilitator superfamily domain |
| 343 | 347 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 417 | 436 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 348 | 373 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 418 | 436 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 114 | 139 | ProSitePatterns | PS00217 | Sugar transport proteins signature 2. |
| 114 | 139 | InterPro | IPR005829 | Sugar transporter, conserved site |
| 84 | 103 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 320 | 342 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 56 | 77 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 142 | 160 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 142 | 159 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 5 | 452 | PANTHER | PTHR48020 | PROTON MYO-INOSITOL COTRANSPORTER |
| 251 | 274 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 385 | 406 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 289 | 311 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 275 | 289 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 385 | 407 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 26 | 36 | PRINTS | PR00171 | Sugar transporter signature |
| 26 | 36 | InterPro | IPR003663 | Sugar/inositol transporter |
| 262 | 272 | PRINTS | PR00171 | Sugar transporter signature |
| 262 | 272 | InterPro | IPR003663 | Sugar/inositol transporter |
| 352 | 373 | PRINTS | PR00171 | Sugar transporter signature |
| 352 | 373 | InterPro | IPR003663 | Sugar/inositol transporter |
| 375 | 387 | PRINTS | PR00171 | Sugar transporter signature |
| 375 | 387 | InterPro | IPR003663 | Sugar/inositol transporter |
| 109 | 128 | PRINTS | PR00171 | Sugar transporter signature |
| 109 | 128 | InterPro | IPR003663 | Sugar/inositol transporter |
| 8 | 453 | FunFam | G3DSA:1.20.1250.20:FF:000008 | Galactose-proton symporter (Galactose transporter) |
| 318 | 340 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 78 | 83 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 312 | 319 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 350 | 372 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 437 | 464 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
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
0.954
Likely same site as FPocket 20
3.2 Å
30 shared residues
88% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.079
Likely same site as FPocket 20
5.6 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.042
Surrounding area
Pocket 4
P2Rank #4
0.026
Surrounding area
Pocket 5
P2Rank #5
0.019
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #20
0.253
Unusual size
Likely same site as P2Rank 1
3.2 Å
30 shared residues
88% 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
0.979
Likely same site as FPocket 10
6.2 Å
30 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.051
Surrounding area
Pocket 3
P2Rank #3
0.029
Surrounding area
Pocket 4
P2Rank #4
0.02
Surrounding area
Pocket 5
P2Rank #5
0.02
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #10
0.904
Unusual size
Likely same site as P2Rank 1
6.2 Å
30 shared residues
100% of smaller site
Show in viewer
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_A0A0H3GVD3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_02727
|
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 |
|---|---|---|---|---|---|---|
| 37X RCSB PDB | P11169 | 568.7 Da LogP -0.45 TPSA 198.8 | 3 viol. | ✓ Clean |
CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@…
|
|
| F00 RCSB PDB | P11169 | 332.4 Da LogP 1.11 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1…
|
|
| OLC RCSB PDB | P11169 | 356.5 Da LogP 4.92 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O
|
|
| Y01 RCSB PDB | P11169 | 486.7 Da LogP 7.80 TPSA 63.6 | 1 viol. | ✓ Clean |
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL5661847 ChEMBL | P11166 | 9.00 ~1.0 nM | 499.5 Da LogP 4.86 TPSA 102.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…
|
| CHEMBL4448899 ChEMBL | P11166 | 8.70 ~2.0 nM | 496.4 Da LogP 4.17 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661896 ChEMBL | P11166 | 8.70 ~2.0 nM | 529.3 Da LogP 5.40 TPSA 96.5 | 2 viol. | ✓ Clean |
Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)…
|
| CHEMBL5661910 ChEMBL | P11166 | 8.70 ~2.0 nM | 514.4 Da LogP 4.31 TPSA 126.7 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(F)cc23)c(C(F)(…
|
| CHEMBL5661878 ChEMBL | P11166 | 8.52 ~3.0 nM | 496.4 Da LogP 4.17 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661885 ChEMBL | P11166 | 8.52 ~3.0 nM | 546.3 Da LogP 6.14 TPSA 83.6 | 2 viol. | ✓ Clean |
Cc1nn(Cc2ccc(C#N)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F…
|
| CHEMBL5661888 ChEMBL | P11166 | 8.52 ~3.0 nM | 512.9 Da LogP 4.68 TPSA 126.7 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3c(Cl)cccc23)c(C(F)(F)…
|
| CHEMBL5661828 ChEMBL | P11166 | 8.40 ~4.0 nM | 518.5 Da LogP 6.05 TPSA 96.5 | 2 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)…
|
| CHEMBL5661865 ChEMBL | P11166 | 8.40 ~4.0 nM | 528.3 Da LogP 6.00 TPSA 83.6 | 2 viol. | ✓ Clean |
Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)…
|
| CHEMBL5661934 ChEMBL | P11166 | 8.40 ~4.0 nM | 497.4 Da LogP 3.56 TPSA 139.6 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL4092369 ChEMBL | P11166 | 8.31 ~4.9 nM | 577.7 Da LogP 3.28 TPSA 151.0 | 1 viol. | ✓ Clean |
C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]…
|
| CHEMBL5661852 ChEMBL | P11166 | 8.30 ~5.0 nM | 498.4 Da LogP 2.96 TPSA 152.5 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661908 ChEMBL | P11166 | 8.30 ~5.0 nM | 555.4 Da LogP 5.20 TPSA 112.1 | 2 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661921 ChEMBL | P11166 | 8.30 ~5.0 nM | 496.4 Da LogP 4.17 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F…
|
| CHEMBL5661901 ChEMBL | P11166 | 8.22 ~6.0 nM | 478.4 Da LogP 4.03 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn…
|
| CHEMBL5661932 ChEMBL | P11166 | 8.22 ~6.0 nM | 521.3 Da LogP 6.27 TPSA 59.8 | 2 viol. | ✓ Clean |
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…
|
| CHEMBL5661884 ChEMBL | P11166 | 8.15 ~7.1 nM | 492.5 Da LogP 4.34 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4cc…
|
| CHEMBL5661892 ChEMBL | P11166 | 8.15 ~7.1 nM | 485.4 Da LogP 4.61 TPSA 102.9 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1Cn1nc(C(F)(F)F)c(NC(=O)c2cc(C(N)=O)nc3…
|
| CHEMBL5661918 ChEMBL | P11166 | 8.15 ~7.1 nM | 428.4 Da LogP 3.15 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc…
|
| CHEMBL5661930 ChEMBL | P11166 | 8.15 ~7.1 nM | 516.5 Da LogP 4.73 TPSA 114.3 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F…
|
| CHEMBL5661940 ChEMBL | P11166 | 8.15 ~7.1 nM | 470.5 Da LogP 4.27 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn…
|
| CHEMBL5661915 ChEMBL | P11166 | 8.10 ~7.9 nM | 492.5 Da LogP 4.34 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c…
|
| CHEMBL5661919 ChEMBL | P11166 | 8.10 ~7.9 nM | 546.3 Da LogP 6.14 TPSA 83.6 | 2 viol. | ✓ Clean |
Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F…
|
| CHEMBL5661850 ChEMBL | P11166 | 8.05 ~8.9 nM | 539.4 Da LogP 5.32 TPSA 102.9 | 2 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL3780239 ChEMBL | P11169 | 8.00 ~10.0 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL5661933 ChEMBL | P11166 | 8.00 ~10.0 nM | 479.4 Da LogP 3.42 TPSA 139.6 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn…
|
| CHEMBL5661907 ChEMBL | P11166 | 7.96 ~11.0 nM | 485.4 Da LogP 4.61 TPSA 102.9 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4c…
|
| CHEMBL4645691 ChEMBL | P11169 | 7.92 ~12.0 nM | 498.6 Da LogP 4.99 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[…
|
| CHEMBL5661913 ChEMBL | P11166 | 7.92 ~12.0 nM | 502.5 Da LogP 4.23 TPSA 126.7 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661874 ChEMBL | P11166 | 7.85 ~14.1 nM | 479.4 Da LogP 3.42 TPSA 139.6 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3ccncc23)c(C(F)(F)F)nn…
|
| CHEMBL5661939 ChEMBL | P11166 | 7.75 ~17.8 nM | 492.5 Da LogP 4.34 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…
|
| CHEMBL5661911 ChEMBL | P11166 | 7.72 ~19.1 nM | 482.4 Da LogP 3.86 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)…
|
| CHEMBL5661922 ChEMBL | P11166 | 7.70 ~20.0 nM | 575.3 Da LogP 6.98 TPSA 59.8 | 2 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(…
|
| CHEMBL3781913 ChEMBL | P11168 | 7.68 ~20.9 nM | 400.5 Da LogP 3.54 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL5661833 ChEMBL | P11166 | 7.62 ~24.0 nM | 508.5 Da LogP 4.04 TPSA 135.9 | 1 viol. | ✓ Clean |
COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)…
|
| CHEMBL5661929 ChEMBL | P11166 | 7.60 ~25.1 nM | 496.4 Da LogP 4.17 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL4289139 ChEMBL | P11166 | 7.59 ~25.7 nM | 550.0 Da LogP 6.29 TPSA 64.6 | 2 viol. | ✓ Clean |
N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=…
|
| CHEMBL4647311 ChEMBL | P11169 | 7.58 ~26.3 nM | 498.6 Da LogP 4.64 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…
|
| CHEMBL5661834 ChEMBL | P11166 | 7.58 ~26.3 nM | 498.4 Da LogP 2.96 TPSA 152.5 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661890 ChEMBL | P11166 | 7.50 ~31.6 nM | 497.4 Da LogP 3.56 TPSA 139.6 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL4634839 ChEMBL | P11169 | 7.48 ~33.1 nM | 512.6 Da LogP 5.03 TPSA 114.1 | 2 viol. | ✓ Clean |
CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…
|
| CHEMBL4445670 ChEMBL | P11166 | 7.46 ~34.7 nM | 515.5 Da LogP 3.28 TPSA 100.7 | 1 viol. | ✓ Clean |
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)…
|
| CHEMBL5661838 ChEMBL | P11169 | 7.46 ~34.7 nM | 428.4 Da LogP 3.15 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc…
|
| CHEMBL5661859 ChEMBL | P11166 | 7.46 ~34.7 nM | 485.5 Da LogP 3.49 TPSA 139.6 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3scnc23)c(C(F)(F)F)nn1…
|
| CHEMBL592105 ChEMBL | P11166 | 7.42 ~38.0 nM | 389.5 Da LogP 4.17 TPSA 30.0 | ✓ Ro5 | Alert |
CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2…
|
| CHEMBL3780972 ChEMBL | P11169 | 7.40 ~39.8 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1cc(F)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL3781548 ChEMBL | P11169 | 7.40 ~39.8 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2F)CC1
|
| CHEMBL5661942 ChEMBL | P11166 | 7.37 ~42.7 nM | 535.3 Da LogP 6.83 TPSA 59.8 | 2 viol. | ✓ Clean |
Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F…
|
| CHEMBL3781151 ChEMBL | P11169 | 7.34 ~45.7 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1
|
| CHEMBL4634011 ChEMBL | P11169 | 7.33 ~46.8 nM | 496.6 Da LogP 4.75 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…
|
| CHEMBL3780144 ChEMBL | P11169 | 7.30 ~50.1 nM | 411.5 Da LogP 3.02 TPSA 83.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#N)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL4633651 ChEMBL | P11169 | 7.24 ~57.5 nM | 497.6 Da LogP 4.22 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…
|
| CHEMBL5661925 ChEMBL | P11166 | 7.23 ~58.9 nM | 511.3 Da LogP 5.51 TPSA 69.0 | 2 viol. | ✓ Clean |
Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc…
|
| CHEMBL3781149 ChEMBL | P11168 | 7.22 ~60.3 nM | 372.4 Da LogP 2.85 TPSA 70.3 | ✓ Ro5 | ✓ Clean |
Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL547470 ChEMBL | P11166 | 7.20 ~63.1 nM | 478.6 Da LogP 5.01 TPSA 52.2 | 1 viol. | ✓ Clean |
CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)…
|
| CHEMBL3780785 ChEMBL | P11169 | 7.19 ~64.6 nM | 386.5 Da LogP 3.15 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1
|
| CHEMBL4638234 ChEMBL | P11169 | 7.17 ~67.6 nM | 482.5 Da LogP 4.36 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…
|
| CHEMBL5661895 ChEMBL | P11166 | 7.17 ~67.6 nM | 503.4 Da LogP 3.63 TPSA 139.6 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661862 ChEMBL | P11166 | 7.13 ~74.1 nM | 512.5 Da LogP 5.99 TPSA 96.5 | 2 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F…
|
| CHEMBL5661920 ChEMBL | P11166 | 7.11 ~77.6 nM | 498.4 Da LogP 2.96 TPSA 152.5 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL3781535 ChEMBL | P11166 | 7.10 ~79.4 nM | 405.4 Da LogP 2.68 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ncccc2F)CC1
|
| CHEMBL5661927 ChEMBL | P11166 | 7.09 ~81.3 nM | 536.5 Da LogP 4.92 TPSA 103.9 | 1 viol. | ✓ Clean |
Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F…
|
| CHEMBL5661924 ChEMBL | P11166 | 7.06 ~87.1 nM | 535.3 Da LogP 6.46 TPSA 59.8 | 2 viol. | ✓ Clean |
Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)n…
|
| CHEMBL3780460 ChEMBL | P11169 | 7.05 ~89.1 nM | 422.4 Da LogP 3.43 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)cc(F)c2)CC1
|
| CHEMBL5661867 ChEMBL | P11166 | 7.05 ~89.1 nM | 487.4 Da LogP 3.16 TPSA 152.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F…
|
| CHEMBL5661935 ChEMBL | P11166 | 7.03 ~93.3 nM | 442.4 Da LogP 5.51 TPSA 59.8 | 1 viol. | ✓ Clean |
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc…
|
| CHEMBL3780043 ChEMBL | P11169 | 7.02 ~95.5 nM | 400.5 Da LogP 3.46 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1
|
| CHEMBL4648466 ChEMBL | P11169 | 7.01 ~97.7 nM | 470.5 Da LogP 4.21 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c…
|
| CHEMBL111738 ChEMBL | P11166 | 7.00 ~100.0 nM | 672.9 Da LogP 4.09 TPSA 174.6 | 2 viol. | ✓ Clean |
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC…
|
| CHEMBL3781331 ChEMBL | P11168 | 7.00 ~100.0 nM | 429.5 Da LogP 2.25 TPSA 102.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(N)=O)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)…
|
| CHEMBL50588 ChEMBL | P11166 | 6.97 ~107.2 nM | 480.6 Da LogP 4.94 TPSA 52.2 | ✓ Ro5 | ✓ Clean |
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…
|
| CHEMBL3780235 ChEMBL | P11169 | 6.96 ~109.6 nM | 416.5 Da LogP 3.16 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2OC)CC1
|
| CHEMBL3781654 ChEMBL | P11166 | 6.96 ~109.6 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(F)c1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL5661873 ChEMBL | P11169 | 6.96 ~109.6 nM | 508.5 Da LogP 4.04 TPSA 135.9 | 1 viol. | ✓ Clean |
COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4c…
|
| CHEMBL5661909 ChEMBL | P11166 | 6.96 ~109.6 nM | 468.5 Da LogP 6.36 TPSA 73.0 | 1 viol. | ✓ Clean |
Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)Nc3c(C)nn(Cc4ccc(…
|
| CHEMBL3780527 ChEMBL | P11169 | 6.92 ~120.2 nM | 378.5 Da LogP 3.28 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3C2CCCC2)CC1
|
| CHEMBL3781308 ChEMBL | P11169 | 6.92 ~120.2 nM | 400.5 Da LogP 3.54 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1C
|
| CHEMBL3781741 ChEMBL | P11169 | 6.92 ~120.2 nM | 404.4 Da LogP 3.29 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1
|
| CHEMBL411729 ChEMBL | P11169 | 6.92 ~120.2 nM | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| CHEMBL4637134 ChEMBL | P11169 | 6.92 ~120.2 nM | 511.6 Da LogP 4.61 TPSA 116.9 | 1 viol. | ✓ Clean |
CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH…
|
| CHEMBL535077 ChEMBL | P11166 | 6.91 ~123.0 nM | 501.1 Da LogP 5.29 TPSA 63.2 | 2 viol. | ✓ Clean |
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C…
|
| CHEMBL5661938 ChEMBL | P11166 | 6.89 ~128.8 nM | 402.5 Da LogP 5.10 TPSA 59.8 | 1 viol. | ✓ Clean |
Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)…
|
| CHEMBL4635564 ChEMBL | P11169 | 6.86 ~138.0 nM | 509.6 Da LogP 4.36 TPSA 116.9 | 1 viol. | ✓ Clean |
O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…
|
| CHEMBL4089982 ChEMBL | P11166 | 6.85 ~141.3 nM | 495.4 Da LogP 4.61 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](…
|
| CHEMBL4634012 ChEMBL | P11169 | 6.81 ~154.9 nM | 567.7 Da LogP 4.72 TPSA 117.3 | 1 viol. | ✓ Clean |
CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[n…
|
| CHEMBL4635844 ChEMBL | P11169 | 6.80 ~158.5 nM | 510.5 Da LogP 4.36 TPSA 114.1 | 1 viol. | ✓ Clean |
O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n…
|
| CHEMBL3781183 ChEMBL | P11169 | 6.77 ~169.8 nM | 411.5 Da LogP 3.02 TPSA 83.1 | ✓ Ro5 | ✓ Clean |
COc1cc(C#N)ccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| CHEMBL3781625 ChEMBL | P11169 | 6.77 ~169.8 nM | 416.5 Da LogP 3.16 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1
|
| CHEMBL4638542 ChEMBL | P11169 | 6.76 ~173.8 nM | 555.7 Da LogP 4.58 TPSA 117.3 | 1 viol. | ✓ Clean |
COCCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3…
|
| CHEMBL4647401 ChEMBL | P11169 | 6.75 ~177.8 nM | 549.7 Da LogP 5.24 TPSA 108.1 | 2 viol. | ✓ Clean |
CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…
|
| CHEMBL535750 ChEMBL | P11166 | 6.72 ~190.5 nM | 673.4 Da LogP 5.82 TPSA 63.2 | 2 viol. | ✓ Clean |
Br.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1…
|
| CHEMBL3781194 ChEMBL | P11169 | 6.70 ~199.5 nM | 411.5 Da LogP 3.02 TPSA 83.1 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C#N)cc2)CC1
|
| CHEMBL5661853 ChEMBL | P11166 | 6.70 ~199.5 nM | 428.4 Da LogP 2.88 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2ccnc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1cc…
|
| CHEMBL532464 ChEMBL | P11166 | 6.69 ~204.2 nM | 333.4 Da LogP 2.53 TPSA 101.2 | ✓ Ro5 | ✓ Clean |
Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3c(c2)OCO3)n1
|
| CHEMBL4645036 ChEMBL | P11169 | 6.68 ~208.9 nM | 535.7 Da LogP 4.85 TPSA 108.1 | 1 viol. | ✓ Clean |
CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6…
|
| CHEMBL526110 ChEMBL | P11166 | 6.68 ~208.9 nM | 333.3 Da LogP 2.84 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
|
| CHEMBL3780717 ChEMBL | P11168 | 6.66 ~218.8 nM | 381.4 Da LogP 3.01 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
|
| CHEMBL581702 ChEMBL | P11166 | 6.65 ~223.9 nM | 319.4 Da LogP 2.81 TPSA 92.0 | ✓ Ro5 | ✓ Clean |
COc1cccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)c1
|
| CHEMBL5661843 ChEMBL | P11169 | 6.64 ~229.1 nM | 496.4 Da LogP 4.17 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F…
|
| CHEMBL587029 ChEMBL | P11166 | 6.64 ~229.1 nM | 365.9 Da LogP 4.35 TPSA 49.7 | ✓ Ro5 | ✓ Clean |
CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2…
|
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 |
|---|---|---|---|---|---|
| ZINC100006440 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…
|
| ZINC104201097 ZINC | 1.000 | 339.8 Da LogP 4.65 TPSA 72.5 | ✓ Ro5 | Alert |
Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(Cl)cc1
|
| ZINC1132773 ZINC | 1.000 | 386.5 Da LogP 3.15 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
|
| ZINC11592912 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C[C@H]([C@@H](O)CC2CC(=O)NC(=O…
|
| ZINC1245411 ZINC | 1.000 | 400.5 Da LogP 3.46 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1
|
| ZINC13719850 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O…
|
| ZINC1501016272 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO
|
| ZINC1501016273 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO
|
| ZINC1772591577 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| ZINC18168913 ZINC | 1.000 | 339.8 Da LogP 4.65 TPSA 72.5 | ✓ Ro5 | Alert |
Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(Cl)cc1
|
| ZINC2069495472 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| ZINC207230601 ZINC | 1.000 | 400.5 Da LogP 3.54 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1
|
| ZINC2080376185 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]2…
|
| ZINC2115567 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O…
|
| ZINC221534416 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO
|
| ZINC252484626 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…
|
| ZINC252484627 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2…
|
| ZINC253494688 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1
|
| ZINC253839016 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| ZINC2567912 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC…
|
| ZINC299811548 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=…
|
| ZINC299811549 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| ZINC299811550 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…
|
| ZINC299811551 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)C=C…
|
| ZINC32840894 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO
|
| ZINC32840895 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO
|
| ZINC32840896 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO
|
| ZINC32840902 ZINC | 1.000 | 356.5 Da LogP 4.92 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO
|
| ZINC3871566 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@H]2NC[C@@H](O)[C@H]2OC(C)=O)cc1
|
| ZINC3871567 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1
|
| ZINC3871569 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
|
| ZINC3872170 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(…
|
| ZINC3872171 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[…
|
| ZINC3872172 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)…
|
| ZINC3932776 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23…
|
| ZINC402718 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1
|
| ZINC4073970 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)N…
|
| ZINC5528197 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=…
|
| ZINC5529502 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@H](C)C(=O)[C@H]([C@@H](O)CC2CC(=O)NC…
|
| ZINC647844791 ZINC | 1.000 | 386.5 Da LogP 3.15 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(c2ncnc3c2ncn3-c2ccccc2)CC1
|
| ZINC72107414 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C[C@H]([C@H](O)CC2CC(=O)NC(=O)…
|
| ZINC725433050 ZINC | 1.000 | 342.5 Da LogP 4.53 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO
|
| ZINC76945157 ZINC | 1.000 | 479.6 Da LogP 3.49 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]…
|
| ZINC7997818 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
|
| ZINC7998095 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
|
| ZINC8579261 ZINC | 1.000 | 281.4 Da LogP 1.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)…
|
| ZINC8618456 ZINC | 1.000 | 242.2 Da LogP 0.73 TPSA 94.7 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2nc([C@@H](O)c3ccccc3)[nH]c12
|
| ZINC8618458 ZINC | 1.000 | 242.2 Da LogP 0.73 TPSA 94.7 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2nc([C@H](O)c3ccccc3)[nH]c12
|
| ZINC954 ZINC | 1.000 | 265.3 Da LogP 0.50 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
|
| ZINC98208566 ZINC | 1.000 | 328.5 Da LogP 4.14 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO
|
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
CHEMBL5661847
ChEMBL
CHEMBL4448899
ChEMBL
CHEMBL5661896
ChEMBL
CHEMBL5661910
ChEMBL
CHEMBL5661878
ChEMBL
CHEMBL5661885
ChEMBL
CHEMBL5661888
ChEMBL
CHEMBL5661828
ChEMBL
CHEMBL5661865
ChEMBL
CHEMBL5661934
ChEMBL
CHEMBL4092369
ChEMBL
CHEMBL5661852
ChEMBL
CHEMBL5661908
ChEMBL
CHEMBL5661921
ChEMBL
CHEMBL5661901
ChEMBL
CHEMBL5661932
ChEMBL
CHEMBL5661884
ChEMBL
CHEMBL5661892
ChEMBL
CHEMBL5661918
ChEMBL
CHEMBL5661930
ChEMBL
CHEMBL5661940
ChEMBL
CHEMBL5661915
ChEMBL
CHEMBL5661919
ChEMBL
CHEMBL5661850
ChEMBL
CHEMBL3780239
ChEMBL
CHEMBL5661933
ChEMBL
CHEMBL5661907
ChEMBL
CHEMBL4645691
ChEMBL
CHEMBL5661913
ChEMBL
CHEMBL5661874
ChEMBL
CHEMBL5661939
ChEMBL
CHEMBL5661911
ChEMBL
CHEMBL5661922
ChEMBL
CHEMBL3781913
ChEMBL
CHEMBL5661833
ChEMBL
CHEMBL5661929
ChEMBL
CHEMBL4289139
ChEMBL
CHEMBL4647311
ChEMBL
CHEMBL5661834
ChEMBL
CHEMBL5661890
ChEMBL
CHEMBL4634839
ChEMBL
CHEMBL4445670
ChEMBL
CHEMBL5661838
ChEMBL
CHEMBL5661859
ChEMBL
CHEMBL592105
ChEMBL
CHEMBL3780972
ChEMBL
CHEMBL3781548
ChEMBL
CHEMBL5661942
ChEMBL
CHEMBL3781151
ChEMBL
CHEMBL4634011
ChEMBL
CHEMBL3780144
ChEMBL
CHEMBL4633651
ChEMBL
CHEMBL5661925
ChEMBL
CHEMBL3781149
ChEMBL
CHEMBL547470
ChEMBL
CHEMBL3780785
ChEMBL
CHEMBL4638234
ChEMBL
CHEMBL5661895
ChEMBL
CHEMBL5661862
ChEMBL
CHEMBL5661920
ChEMBL
CHEMBL3781535
ChEMBL
CHEMBL5661927
ChEMBL
CHEMBL5661924
ChEMBL
CHEMBL3780460
ChEMBL
CHEMBL5661867
ChEMBL
CHEMBL5661935
ChEMBL
CHEMBL3780043
ChEMBL
CHEMBL4648466
ChEMBL
CHEMBL111738
ChEMBL
CHEMBL3781331
ChEMBL
CHEMBL50588
ChEMBL
CHEMBL3780235
ChEMBL
CHEMBL3781654
ChEMBL
CHEMBL5661873
ChEMBL
CHEMBL5661909
ChEMBL
CHEMBL3780527
ChEMBL
CHEMBL3781308
ChEMBL
CHEMBL3781741
ChEMBL
CHEMBL411729
ChEMBL
CHEMBL4637134
ChEMBL
CHEMBL535077
ChEMBL
CHEMBL5661938
ChEMBL
CHEMBL4635564
ChEMBL
CHEMBL4089982
ChEMBL
CHEMBL4634012
ChEMBL
CHEMBL4635844
ChEMBL
CHEMBL3781183
ChEMBL
CHEMBL3781625
ChEMBL
CHEMBL4638542
ChEMBL
CHEMBL4647401
ChEMBL
CHEMBL535750
ChEMBL
CHEMBL3781194
ChEMBL
CHEMBL5661853
ChEMBL
CHEMBL532464
ChEMBL
CHEMBL4645036
ChEMBL
CHEMBL526110
ChEMBL
CHEMBL3780717
ChEMBL
CHEMBL581702
ChEMBL
CHEMBL5661843
ChEMBL
CHEMBL587029