Length
487
Pocket druggability (P2Rank · AlphaFold DB model)
0.786
Direct ligand evidence
0
159 total records
Functional annotation
0 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: P2Rank + FPocket
Both predictors report a high-scoring binding site (P2Rank 0.79, FPocket 0.73). Use the 3D pocket comparison to verify whether they identify the same site.
Strong predicted binding pocket
FPocket selected-pocket score 0.73. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.79.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 36.905%. This target also has a predicted binding pocket (P2Rank 0.79) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
2 of 4744 screened genomes (0.0%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.79) — 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 (%)
- 36.905 Lower values reduce human off-target concern.
- Human E-value
- 4.22e-06
- Gut microbiome similarity
- 0.0% 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
- 87.25 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)
0.786
Druggability (FPocket)
0.731
ColabFold model
Core conservation
Accessory gene
Gut microbiome
2 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MSDITQQMDKLEIPIKLSFPVINVSTFELGRAESVFSDIAKKVGKHFIVMPFKKLPDPGTMKAMVDESKKSSKNGVVVFDTFFFDRQRANPETLPALKSSLTYLENEGINYIIAGKDVFNEEFVYHIDLPAMSNQEILKLLQTCEDNVKDGGVFESNERAVIANHALGLSHTQMKNVFTYSAYLKFKGEEYLGEIRKEKAHILRDVGLDVLEAIDIGNVGGLENLKEFLQIRKAGWDKDLPVKGVLLAGVPGGGKSLTAKAAAGVLGTTLVRLDMGRFYSKYLGETERQFNRALQTIEQIAPVVVLIDEMEKFFGNADGEHEVSKRLLGSFLYWLQERKKKIFIVATANRVQSLPPELMRAGRWDRAFFIDLPSVAERQKIFEIHLAKQKANIAAFDMPTLLRTTEGYTGAEIEQAVIDAMYLANAQDKELNNEALVDAVTRITPTSETRREDINQIRSLRDQGFYPANNFDVQEQNGSGRKLAIED
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
2- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
10 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 245 | 371 | Pfam | PF00004 | ATPase family associated with various cellular activities (AAA) |
| 245 | 371 | InterPro | IPR003959 | ATPase, AAA-type, core |
| 214 | 440 | SUPERFAMILY | SSF52540 | P-loop containing nucleoside triphosphate hydrolases |
| 214 | 440 | InterPro | IPR027417 | P-loop containing nucleoside triphosphate hydrolase |
| 241 | 374 | SMART | SM00382 | AAA_5 |
| 241 | 374 | InterPro | IPR003593 | AAA+ ATPase domain |
| 122 | 468 | PANTHER | PTHR42960 | YCF46 PROTEIN |
| 372 | 477 | Gene3D | G3DSA:1.10.8.60 | - |
| 210 | 370 | Gene3D | G3DSA:3.40.50.300 | - |
| 210 | 370 | InterPro | IPR027417 | P-loop containing nucleoside triphosphate hydrolase |
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
0.786
Likely same site as FPocket 17
3.8 Å
15 shared residues
71% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.067
Surrounding area
Pocket 3
P2Rank #3
0.055
Likely same site as FPocket 34
2.4 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.017
Likely same site as FPocket 39
7.1 Å
5 shared residues
62% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.016
Likely same site as FPocket 39
2.5 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #39
0.731
Unusual size
Likely same site as P2Rank 5
2.5 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #8
0.475
Surrounding area
Pocket 3
FPocket #17
0.472
Likely same site as P2Rank 1
3.8 Å
15 shared residues
71% of smaller site
Show in viewer
Surrounding area
Pocket 4
FPocket #34
0.221
Unusual size
Likely same site as P2Rank 3
2.4 Å
7 shared residues
100% 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
0.84
Surrounding area
Pocket 2
P2Rank #2
0.202
Surrounding area
Pocket 3
P2Rank #3
0.054
Surrounding area
Pocket 4
P2Rank #4
0.043
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.44
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_A0A0H3GWN5
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_32091
|
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.
159 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
109
records from similar proteins
Structural ligands
9
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 |
|---|---|---|---|---|---|---|
| AF3 RCSB PDB | Q01853 | 84.0 Da LogP 0.88 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
F[Al](F)F
|
|
| AGS RCSB PDB | P55072 | 523.2 Da LogP -1.51 TPSA 262.1 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| ANP RCSB PDB | P40327 | 506.2 Da LogP -2.06 TPSA 281.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| AWD RCSB PDB | P55072 | 237.3 Da LogP 1.60 TPSA 35.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(CC1)C(=O)Nc2ccc(cc2)F
|
|
| BEF RCSB PDB | P25694 | 66.0 Da LogP 0.88 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[Be-](F)(F)F
|
|
| EJQ RCSB PDB | P55072 | 222.3 Da LogP 1.86 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1NC(=O)CN2CCCC2)F
|
|
| EJW RCSB PDB | P55072 | 175.2 Da LogP 1.08 TPSA 53.7 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2cc(on2)C[NH3+]
|
|
| ELN RCSB PDB | P55072 | 194.6 Da LogP 2.19 TPSA 52.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1NC(=O)CC#N)Cl
|
|
| ELQ RCSB PDB | P55072 | 240.3 Da LogP 1.35 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(CC1)C(=O)c2ccc(c(c2)F)F
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3747448 ChEMBL | P55072 | 8.22 ~6.0 nM | 411.5 Da LogP 4.32 TPSA 85.8 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| JDP ChEMBL | P55072 | 7.96 ~11.0 nM | 413.5 Da LogP 3.51 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=…
|
| CHEMBL3746179 ChEMBL | P55072 | 7.82 ~15.1 nM | 437.5 Da LogP 3.17 TPSA 109.2 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(-c3nnn[nH]3)cccc2n1-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL4280801 ChEMBL | P55072 | 7.82 ~15.1 nM | 475.7 Da LogP 4.70 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c…
|
| CHEMBL6064283 ChEMBL | P55072 | 7.82 ~15.1 nM | 510.7 Da LogP 5.21 TPSA 61.3 | 2 viol. | ✓ Clean |
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…
|
| CHEMBL4555451 ChEMBL | P55072 | 7.73 ~18.6 nM | 451.5 Da LogP 3.78 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…
|
| OJA ChEMBL | P55072 | 7.70 ~20.0 nM | 463.6 Da LogP 4.56 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(c…
|
| CHEMBL4553677 ChEMBL | P55072 | 7.68 ~20.9 nM | 439.6 Da LogP 5.57 TPSA 71.8 | 1 viol. | ✓ Clean |
CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1…
|
| CHEMBL3747049 ChEMBL | P55072 | 7.64 ~22.9 nM | 413.5 Da LogP 3.51 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL4535337 ChEMBL | P55072 | 7.62 ~24.0 nM | 464.6 Da LogP 4.86 TPSA 95.6 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(=O)NCCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL4441270 ChEMBL | P55072 | 7.61 ~24.5 nM | 463.6 Da LogP 4.97 TPSA 71.8 | ✓ Ro5 | ✓ Clean |
C#CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL5937029 ChEMBL | P55072 | 7.60 ~25.1 nM | 477.7 Da LogP 4.87 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…
|
| CHEMBL4445673 ChEMBL | P55072 | 7.58 ~26.3 nM | 470.7 Da LogP 4.29 TPSA 61.3 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH…
|
| CHEMBL4453010 ChEMBL | P55072 | 7.58 ~26.3 nM | 439.5 Da LogP 4.54 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…
|
| CHEMBL5189708 ChEMBL | P55072 | 7.58 ~26.3 nM | 439.5 Da LogP 4.66 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…
|
| CHEMBL5966795 ChEMBL | P55072 | 7.58 ~26.3 nM | 482.7 Da LogP 4.44 TPSA 61.3 | ✓ Ro5 | ✓ Clean |
CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5…
|
| CHEMBL4551165 ChEMBL | P55072 | 7.57 ~26.9 nM | 477.6 Da LogP 5.96 TPSA 71.8 | 1 viol. | ✓ Clean |
CCCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…
|
| CHEMBL4543206 ChEMBL | P55072 | 7.55 ~28.2 nM | 450.5 Da LogP 4.47 TPSA 95.6 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(=O)NCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)…
|
| CHEMBL4463657 ChEMBL | P55072 | 7.51 ~30.9 nM | 449.6 Da LogP 4.58 TPSA 71.8 | ✓ Ro5 | ✓ Clean |
C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…
|
| CHEMBL5192118 ChEMBL | P55072 | 7.51 ~30.9 nM | 457.5 Da LogP 4.22 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…
|
| CHEMBL4580172 ChEMBL | P55072 | 7.50 ~31.6 nM | 461.6 Da LogP 5.35 TPSA 71.8 | 1 viol. | ✓ Clean |
C=CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…
|
| CHEMBL4846448 ChEMBL | P55072 | 7.50 ~31.6 nM | 469.3 Da LogP 1.99 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1ncc(OC)c(NCc2cccc(…
|
| CHEMBL4460205 ChEMBL | P55072 | 7.49 ~32.4 nM | 451.5 Da LogP 4.38 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…
|
| CHEMBL4438398 ChEMBL | P55072 | 7.48 ~33.1 nM | 437.5 Da LogP 3.99 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…
|
| CHEMBL4459139 ChEMBL | P55072 | 7.48 ~33.1 nM | 449.6 Da LogP 5.18 TPSA 71.8 | 1 viol. | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…
|
| CHEMBL4451017 ChEMBL | P55072 | 7.46 ~34.7 nM | 489.6 Da LogP 4.32 TPSA 98.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(NS(=O)(=O)C3CC3)cccc2n1-c1nc2c(c(NCc3cc…
|
| CHEMBL5175854 ChEMBL | P55072 | 7.46 ~34.7 nM | 428.5 Da LogP 3.84 TPSA 119.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(=N)NO)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)…
|
| CHEMBL3787674 ChEMBL | P55072 | 7.44 ~36.3 nM | 490.7 Da LogP 4.33 TPSA 80.7 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-…
|
| CHEMBL4461505 ChEMBL | P55072 | 7.44 ~36.3 nM | 463.6 Da LogP 3.79 TPSA 98.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL4463689 ChEMBL | P55072 | 7.43 ~37.2 nM | 463.6 Da LogP 4.97 TPSA 71.8 | ✓ Ro5 | ✓ Clean |
CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL4558932 ChEMBL | P55072 | 7.42 ~38.0 nM | 435.5 Da LogP 4.79 TPSA 71.8 | ✓ Ro5 | ✓ Clean |
C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…
|
| CHEMBL3747647 ChEMBL | P55072 | 7.40 ~39.8 nM | 412.5 Da LogP 3.09 TPSA 97.9 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL4277404 ChEMBL | P55072 | 7.39 ~40.7 nM | 505.7 Da LogP 4.33 TPSA 46.8 | 1 viol. | ✓ Clean |
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…
|
| CHEMBL4446356 ChEMBL | P55072 | 7.39 ~40.7 nM | 453.6 Da LogP 5.36 TPSA 71.8 | 1 viol. | ✓ Clean |
CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…
|
| CHEMBL3696924 ChEMBL | P55072 | 7.37 ~42.7 nM | 384.5 Da LogP 4.92 TPSA 52.0 | ✓ Ro5 | ✓ Clean |
COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL4456523 ChEMBL | P55072 | 7.37 ~42.7 nM | 463.6 Da LogP 5.57 TPSA 71.8 | 1 viol. | ✓ Clean |
CCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL4535642 ChEMBL | P55072 | 7.37 ~42.7 nM | 465.6 Da LogP 4.17 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…
|
| CHEMBL5184848 ChEMBL | P55072 | 7.36 ~43.7 nM | 412.5 Da LogP 3.80 TPSA 97.9 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL4862740 ChEMBL | P55072 | 7.34 ~45.7 nM | 505.4 Da LogP 2.27 TPSA 129.4 | 1 viol. | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…
|
| CHEMBL3696915 ChEMBL | P55072 | 7.33 ~46.8 nM | 368.5 Da LogP 5.22 TPSA 42.7 | 1 viol. | ✓ Clean |
Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL6010286 ChEMBL | P55072 | 7.33 ~46.8 nM | 441.6 Da LogP 5.14 TPSA 58.1 | 1 viol. | ✓ Clean |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4…
|
| CHEMBL5199985 ChEMBL | P55072 | 7.32 ~47.9 nM | 443.5 Da LogP 3.83 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3…
|
| CHEMBL4288865 ChEMBL | P55072 | 7.31 ~49.0 nM | 434.6 Da LogP 5.41 TPSA 34.3 | 1 viol. | ✓ Clean |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c…
|
| CHEMBL5184774 ChEMBL | P55072 | 7.31 ~49.0 nM | 479.5 Da LogP 5.38 TPSA 105.2 | 1 viol. | ✓ Clean |
Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…
|
| CHEMBL5180155 ChEMBL | P55072 | 7.28 ~52.5 nM | 413.5 Da LogP 3.63 TPSA 106.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n…
|
| CHEMBL5205850 ChEMBL | P55072 | 7.27 ~53.7 nM | 471.3 Da LogP 1.80 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)…
|
| CHEMBL4871978 ChEMBL | P55072 | 7.26 ~55.0 nM | 491.4 Da LogP 1.88 TPSA 129.4 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…
|
| CHEMBL4858461 ChEMBL | P55072 | 7.24 ~57.5 nM | 507.4 Da LogP 3.35 TPSA 125.4 | 1 viol. | ✓ Clean |
Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…
|
| CHEMBL4854511 ChEMBL | P55072 | 7.23 ~58.9 nM | 479.3 Da LogP 2.47 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…
|
| CHEMBL3696925 ChEMBL | P55072 | 7.17 ~67.6 nM | 384.5 Da LogP 4.40 TPSA 63.0 | ✓ Ro5 | ✓ Clean |
OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL3745888 ChEMBL | P55072 | 7.15 ~70.8 nM | 412.5 Da LogP 3.09 TPSA 97.9 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL5198263 ChEMBL | P55072 | 7.14 ~72.4 nM | 485.4 Da LogP 2.19 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…
|
| CHEMBL3746353 ChEMBL | P55072 | 7.12 ~75.9 nM | 385.5 Da LogP 4.32 TPSA 64.9 | ✓ Ro5 | ✓ Clean |
COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL5903736 ChEMBL | P55072 | 7.09 ~81.3 nM | 420.6 Da LogP 4.94 TPSA 34.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N2CCC(NC3CCN(C)CC3)CC2)cc1-c1cc2cc(F)ccc…
|
| CHEMBL4455739 ChEMBL | P55072 | 7.08 ~83.2 nM | 425.5 Da LogP 4.71 TPSA 85.8 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL5893353 ChEMBL | P55072 | 7.07 ~85.1 nM | 484.7 Da LogP 4.60 TPSA 61.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…
|
| CHEMBL6010728 ChEMBL | P55072 | 7.06 ~87.1 nM | 488.7 Da LogP 3.52 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(N)=O)ccc5…
|
| CHEMBL4872975 ChEMBL | P55072 | 7.05 ~89.1 nM | 493.4 Da LogP 2.86 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…
|
| CHEMBL4876550 ChEMBL | P55072 | 7.05 ~89.1 nM | 501.4 Da LogP 2.55 TPSA 129.4 | 1 viol. | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc(NCc2cccc(B(O)O…
|
| CHEMBL4848009 ChEMBL | P55072 | 7.04 ~91.2 nM | 465.3 Da LogP 2.08 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…
|
| CHEMBL4871208 ChEMBL | P55072 | 7.04 ~91.2 nM | 523.4 Da LogP 2.94 TPSA 134.7 | 1 viol. | ✓ Clean |
Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…
|
| CHEMBL6015615 ChEMBL | P55072 | 7.04 ~91.2 nM | 451.1 Da LogP 5.92 TPSA 34.3 | 1 viol. | ✓ Clean |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]4)…
|
| CHEMBL4859176 ChEMBL | P55072 | 7.03 ~93.3 nM | 521.4 Da LogP 3.74 TPSA 125.4 | 1 viol. | ✓ Clean |
Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…
|
| CHEMBL3746650 ChEMBL | P55072 | 7.02 ~95.5 nM | 413.5 Da LogP 3.68 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL5176940 ChEMBL | P55072 | 7.02 ~95.5 nM | 453.5 Da LogP 5.05 TPSA 92.1 | 1 viol. | ✓ Clean |
C/C=C/C(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(…
|
| CHEMBL3747498 ChEMBL | P55072 | 7.01 ~97.7 nM | 369.5 Da LogP 4.61 TPSA 55.6 | ✓ Ro5 | ✓ Clean |
Cc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL4847081 ChEMBL | P55072 | 7.01 ~97.7 nM | 497.3 Da LogP 2.87 TPSA 134.7 | ✓ Ro5 | ✓ Clean |
COc1cnc(-n2c(C)cc3c(NC(=O)c4ccco4)cccc32)nc1NCc…
|
| CHEMBL5175776 ChEMBL | P55072 | 7.01 ~97.7 nM | 463.6 Da LogP 3.91 TPSA 109.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(O…
|
| CHEMBL4280546 ChEMBL | P55072 | 7.00 ~100.0 nM | 445.7 Da LogP 4.42 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…
|
| CHEMBL4291440 ChEMBL | P55072 | 7.00 ~100.0 nM | 503.7 Da LogP 5.48 TPSA 37.5 | 2 viol. | ✓ Clean |
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…
|
| CHEMBL4573319 ChEMBL | P55072 | 7.00 ~100.0 nM | 517.5 Da LogP 4.68 TPSA 98.1 | 1 viol. | ✓ Clean |
Cc1cc2c(NS(=O)(=O)C(F)(F)F)cccc2n1-c1nc2c(c(NCc…
|
| CHEMBL5780988 ChEMBL | P55072 | 7.00 ~100.0 nM | 461.7 Da LogP 4.12 TPSA 57.8 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(O)ccc5[nH]4…
|
| CHEMBL5845840 ChEMBL | P55072 | 7.00 ~100.0 nM | 524.8 Da LogP 5.52 TPSA 61.3 | 2 viol. | ✓ Clean |
Cc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-…
|
| CHEMBL3746912 ChEMBL | P55072 | 6.96 ~109.6 nM | 396.5 Da LogP 4.17 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
|
| CHEMBL5798108 ChEMBL | P55072 | 6.96 ~109.6 nM | 512.7 Da LogP 4.06 TPSA 70.6 | 1 viol. | ✓ Clean |
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…
|
| CHEMBL5862582 ChEMBL | P55072 | 6.96 ~109.6 nM | 459.7 Da LogP 4.81 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…
|
| CHEMBL5913286 ChEMBL | P55072 | 6.96 ~109.6 nM | 455.7 Da LogP 5.45 TPSA 58.1 | 1 viol. | ✓ Clean |
Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C…
|
| CHEMBL6049771 ChEMBL | P55072 | 6.96 ~109.6 nM | 492.1 Da LogP 5.22 TPSA 37.5 | 1 viol. | ✓ Clean |
CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(Cl)ccc6[nH]5)…
|
| CHEMBL4864700 ChEMBL | P55072 | 6.94 ~114.8 nM | 489.3 Da LogP 3.14 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)…
|
| CHEMBL4858094 ChEMBL | P55072 | 6.93 ~117.5 nM | 507.4 Da LogP 1.47 TPSA 138.6 | 1 viol. | ✓ Clean |
Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…
|
| CHEMBL4877447 ChEMBL | P55072 | 6.93 ~117.5 nM | 495.3 Da LogP 2.06 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…
|
| CHEMBL4276697 ChEMBL | P55072 | 6.92 ~120.2 nM | 491.7 Da LogP 4.48 TPSA 54.6 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5…
|
| CHEMBL4439188 ChEMBL | P55072 | 6.92 ~120.2 nM | 439.6 Da LogP 5.10 TPSA 85.8 | 1 viol. | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| CHEMBL5931306 ChEMBL | P55072 | 6.92 ~120.2 nM | 480.1 Da LogP 5.07 TPSA 37.5 | 1 viol. | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]…
|
| CHEMBL4288427 ChEMBL | P55072 | 6.89 ~128.8 nM | 459.7 Da LogP 4.81 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4…
|
| CHEMBL4530376 ChEMBL | P55072 | 6.89 ~128.8 nM | 427.5 Da LogP 4.37 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)…
|
| CHEMBL5810576 ChEMBL | P55072 | 6.89 ~128.8 nM | 413.6 Da LogP 4.36 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
CN1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)…
|
| CHEMBL5870048 ChEMBL | P55072 | 6.89 ~128.8 nM | 416.6 Da LogP 5.27 TPSA 34.3 | 1 viol. | ✓ Clean |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)C…
|
| CHEMBL4461462 ChEMBL | P55072 | 6.87 ~134.9 nM | 525.6 Da LogP 5.21 TPSA 98.1 | 2 viol. | ✓ Clean |
Cc1cc2c(NS(=O)(=O)c3ccccc3)cccc2n1-c1nc2c(c(NCc…
|
| CHEMBL5819590 ChEMBL | P55072 | 6.85 ~141.3 nM | 457.7 Da LogP 4.56 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)C…
|
| CHEMBL5861026 ChEMBL | P55072 | 6.85 ~141.3 nM | 459.7 Da LogP 4.73 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…
|
| CHEMBL5946783 ChEMBL | P55072 | 6.85 ~141.3 nM | 445.7 Da LogP 4.42 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…
|
| CHEMBL5963984 ChEMBL | P55072 | 6.85 ~141.3 nM | 473.7 Da LogP 4.34 TPSA 54.6 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5ccccc5[nH…
|
| CHEMBL3746000 ChEMBL | P55072 | 6.84 ~144.5 nM | 394.5 Da LogP 3.86 TPSA 78.6 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
|
| CHEMBL3696861 ChEMBL | P55072 | 6.82 ~151.4 nM | 395.5 Da LogP 4.90 TPSA 64.9 | ✓ Ro5 | ✓ Clean |
COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12
|
| CHEMBL3696917 ChEMBL | P55072 | 6.82 ~151.4 nM | 383.5 Da LogP 4.37 TPSA 68.8 | ✓ Ro5 | ✓ Clean |
NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
|
| CHEMBL5751058 ChEMBL | P55072 | 6.82 ~151.4 nM | 503.7 Da LogP 4.21 TPSA 63.8 | 1 viol. | ✓ Clean |
COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C…
|
| CHEMBL5783148 ChEMBL | P55072 | 6.82 ~151.4 nM | 459.7 Da LogP 4.81 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…
|
| CHEMBL5889892 ChEMBL | P55072 | 6.82 ~151.4 nM | 498.7 Da LogP 4.21 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)cc…
|
| CHEMBL6032099 ChEMBL | P55072 | 6.82 ~151.4 nM | 463.6 Da LogP 3.70 TPSA 54.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]…
|
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 |
|---|---|---|---|---|---|
| ZINC19589796 ZINC | 1.000 | 240.3 Da LogP 1.35 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
|
| ZINC263620729 ZINC | 1.000 | 463.6 Da LogP 4.56 TPSA 37.5 | ✓ Ro5 | ✓ Clean |
CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4…
|
| ZINC386890 ZINC | 1.000 | 237.3 Da LogP 1.60 TPSA 35.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(C(=O)Nc2ccc(F)cc2)CC1
|
| ZINC527883 ZINC | 1.000 | 222.3 Da LogP 1.86 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)Nc1ccc(F)cc1
|
| ZINC96021026 ZINC | 1.000 | 396.5 Da LogP 4.17 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
|
| ZINC5050219 ZINC | 0.968 | 236.3 Da LogP 2.25 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCCC1)Nc1ccc(F)cc1
|
| ZINC6086209 ZINC | 0.968 | 250.3 Da LogP 2.64 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCCCC1)Nc1ccc(F)cc1
|
| ZINC22036805 ZINC | 0.906 | 402.4 Da LogP 2.55 TPSA 64.7 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1
|
| ZINC20514821 ZINC | 0.882 | 251.3 Da LogP 2.00 TPSA 35.6 | ✓ Ro5 | ✓ Clean |
CN1CCCN(C(=O)Nc2ccc(F)cc2)CC1
|
| ZINC20767131 ZINC | 0.871 | 388.4 Da LogP 2.16 TPSA 64.7 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1
|
| ZINC12360002 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12360703 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12503599 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC31977053 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC4806433 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC53683898 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586019 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC8586020 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586021 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC8586022 ZINC | 0.855 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC24978501 ZINC | 0.844 | 313.7 Da LogP 3.44 TPSA 82.0 | ✓ Ro5 | ✓ Clean |
N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
|
| ZINC12843533 ZINC | 0.833 | 369.4 Da LogP 3.43 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
O=C(Cc1ccc(F)cc1)Nc1ccc(NC(=O)CN2CCCCC2)cc1
|
| ZINC51126492 ZINC | 0.833 | 362.4 Da LogP 2.69 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
|
| ZINC7340167 ZINC | 0.833 | 330.4 Da LogP 1.76 TPSA 64.7 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)Nc1ccc(NC(=O)CN2CCCC2)cc1
|
| ZINC198557392 ZINC | 0.821 | 410.5 Da LogP 4.48 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(C)cccc43)n…
|
| ZINC208076131 ZINC | 0.815 | 413.5 Da LogP 3.51 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…
|
| ZINC16546165 ZINC | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…
|
| ZINC198557555 ZINC | 0.807 | 414.4 Da LogP 4.31 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(F)cccc43)n…
|
| ZINC1029687 ZINC | 0.806 | 358.5 Da LogP 2.54 TPSA 64.7 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCCC1)Nc1ccc(NC(=O)CN2CCCCC2)cc1
|
| ZINC3433909 ZINC | 0.806 | 279.3 Da LogP 0.98 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1
|
| ZINC32731168 ZINC | 0.788 | 268.3 Da LogP 1.27 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
|
| ZINC13518964 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…
|
| ZINC1532515 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…
|
| ZINC1571045 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC1842158 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…
|
| ZINC2046931 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…
|
| ZINC2126310 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3201891 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC3201893 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3830180 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3860156 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3977897 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…
|
| ZINC4806442 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…
|
| ZINC8613167 ZINC | 0.782 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…
|
| ZINC19371019 ZINC | 0.771 | 237.3 Da LogP 0.67 TPSA 44.4 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCNCC1)Nc1ccc(F)cc1
|
| ZINC32780612 ZINC | 0.771 | 236.3 Da LogP 1.52 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C(=O)N2CCN(C)CC2)cc1F
|
| ZINC4096224 ZINC | 0.768 | 346.2 Da LogP -1.90 TPSA 191.9 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…
|
| ZINC19539258 ZINC | 0.763 | 376.5 Da LogP 1.78 TPSA 55.9 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1
|
| ZINC54225138 ZINC | 0.763 | 348.4 Da LogP 1.99 TPSA 55.9 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1
|
| ZINC84405653 ZINC | 0.763 | 467.6 Da LogP 3.40 TPSA 67.9 | ✓ Ro5 | Alert |
O=C(CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1)Nc1cc…
|
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
CHEMBL3747448
ChEMBL
JDP
ChEMBL
CHEMBL3746179
ChEMBL
CHEMBL4280801
ChEMBL
CHEMBL6064283
ChEMBL
CHEMBL4555451
ChEMBL
OJA
ChEMBL
CHEMBL4553677
ChEMBL
CHEMBL3747049
ChEMBL
CHEMBL4535337
ChEMBL
CHEMBL4441270
ChEMBL
CHEMBL5937029
ChEMBL
CHEMBL4445673
ChEMBL
CHEMBL4453010
ChEMBL
CHEMBL5189708
ChEMBL
CHEMBL5966795
ChEMBL
CHEMBL4551165
ChEMBL
CHEMBL4543206
ChEMBL
CHEMBL4463657
ChEMBL
CHEMBL5192118
ChEMBL
CHEMBL4580172
ChEMBL
CHEMBL4846448
ChEMBL
CHEMBL4460205
ChEMBL
CHEMBL4438398
ChEMBL
CHEMBL4459139
ChEMBL
CHEMBL4451017
ChEMBL
CHEMBL5175854
ChEMBL
CHEMBL3787674
ChEMBL
CHEMBL4461505
ChEMBL
CHEMBL4463689
ChEMBL
CHEMBL4558932
ChEMBL
CHEMBL3747647
ChEMBL
CHEMBL4277404
ChEMBL
CHEMBL4446356
ChEMBL
CHEMBL3696924
ChEMBL
CHEMBL4456523
ChEMBL
CHEMBL4535642
ChEMBL
CHEMBL5184848
ChEMBL
CHEMBL4862740
ChEMBL
CHEMBL3696915
ChEMBL
CHEMBL6010286
ChEMBL
CHEMBL5199985
ChEMBL
CHEMBL4288865
ChEMBL
CHEMBL5184774
ChEMBL
CHEMBL5180155
ChEMBL
CHEMBL5205850
ChEMBL
CHEMBL4871978
ChEMBL
CHEMBL4858461
ChEMBL
CHEMBL4854511
ChEMBL
CHEMBL3696925
ChEMBL
CHEMBL3745888
ChEMBL
CHEMBL5198263
ChEMBL
CHEMBL3746353
ChEMBL
CHEMBL5903736
ChEMBL
CHEMBL4455739
ChEMBL
CHEMBL5893353
ChEMBL
CHEMBL6010728
ChEMBL
CHEMBL4872975
ChEMBL
CHEMBL4876550
ChEMBL
CHEMBL4848009
ChEMBL
CHEMBL4871208
ChEMBL
CHEMBL6015615
ChEMBL
CHEMBL4859176
ChEMBL
CHEMBL3746650
ChEMBL
CHEMBL5176940
ChEMBL
CHEMBL3747498
ChEMBL
CHEMBL4847081
ChEMBL
CHEMBL5175776
ChEMBL
CHEMBL4280546
ChEMBL
CHEMBL4291440
ChEMBL
CHEMBL4573319
ChEMBL
CHEMBL5780988
ChEMBL
CHEMBL5845840
ChEMBL
CHEMBL3746912
ChEMBL
CHEMBL5798108
ChEMBL
CHEMBL5862582
ChEMBL
CHEMBL5913286
ChEMBL
CHEMBL6049771
ChEMBL
CHEMBL4864700
ChEMBL
CHEMBL4858094
ChEMBL
CHEMBL4877447
ChEMBL
CHEMBL4276697
ChEMBL
CHEMBL4439188
ChEMBL
CHEMBL5931306
ChEMBL
CHEMBL4288427
ChEMBL
CHEMBL4530376
ChEMBL
CHEMBL5810576
ChEMBL
CHEMBL5870048
ChEMBL
CHEMBL4461462
ChEMBL
CHEMBL5819590
ChEMBL
CHEMBL5861026
ChEMBL
CHEMBL5946783
ChEMBL
CHEMBL5963984
ChEMBL
CHEMBL3746000
ChEMBL
CHEMBL3696861
ChEMBL
CHEMBL3696917
ChEMBL
CHEMBL5751058
ChEMBL
CHEMBL5783148
ChEMBL
CHEMBL5889892
ChEMBL
CHEMBL6032099