Protein target profile
VK055_4038
1-acylglycerol-3-phosphate O-acyltransferases domain protein
Length
229
Pocket druggability
0.901
Metabolic reactions
2
Chokepoint
No
Direct ligand evidence
0
132 total records
Functional annotation
1 EC
7 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
Central metabolic position
More central than 99.3% of genes in this genome.
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.93.
Review the complete evidence below
Risks to review
Low human similarity
A human hit was flagged, but identity is only 29.864% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (FPocket 0.90) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
137 of 4744 screened genomes (2.9%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.90) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.90, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 29.864 Lower values reduce human off-target concern.
- Human E-value
- 1.26e-32
- Gut microbiome similarity
- 2.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 86.842 Higher values support similarity to known essential genes.
- DEG E-value
- 1.05e-152 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- CytoplasmicMembrane
Structure confidence
- ColabFold pLDDT
- 91.37 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelThe selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.901
P2Rank
0.925
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
137 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL34896
ChEMBL
CHEMBL5219455
ChEMBL
CHEMBL75167
ChEMBL
CHEMBL286394
ChEMBL
CHEMBL35388
ChEMBL
CHEMBL35508
ChEMBL
CHEMBL5219496
ChEMBL
CHEMBL310136
ChEMBL
CHEMBL308945
ChEMBL
CHEMBL77883
ChEMBL
CHEMBL74548
ChEMBL
CHEMBL307716
ChEMBL
CHEMBL311379
ChEMBL
CHEMBL74492
ChEMBL
CHEMBL422579
ChEMBL
CHEMBL424605
ChEMBL
CHEMBL74708
ChEMBL
CHEMBL74549
ChEMBL
CHEMBL72618
ChEMBL
CHEMBL73376
ChEMBL
CHEMBL32894
ChEMBL
CHEMBL193874
ChEMBL
CHEMBL284111
ChEMBL
CHEMBL195457
ChEMBL
CHEMBL193911
ChEMBL
CHEMBL194604
ChEMBL
CHEMBL35165
ChEMBL
CHEMBL35564
ChEMBL
CHEMBL306107
ChEMBL
CHEMBL36501
ChEMBL
CHEMBL418604
ChEMBL
CHEMBL32731
ChEMBL
CHEMBL286639
ChEMBL
CHEMBL32553
ChEMBL
CHEMBL75522
ChEMBL
CHEMBL76274
ChEMBL
CHEMBL72992
ChEMBL
CHEMBL73574
ChEMBL
CHEMBL74932
ChEMBL
CHEMBL193588
ChEMBL
CHEMBL33773
ChEMBL
CHEMBL35006
ChEMBL
CHEMBL35967
ChEMBL
CHEMBL418404
ChEMBL
CHEMBL309911
ChEMBL
CHEMBL34938
ChEMBL
CHEMBL193589
ChEMBL
CHEMBL35051
ChEMBL
CHEMBL422414
ChEMBL
CHEMBL73947
ChEMBL
CHEMBL286925
ChEMBL
CHEMBL34138
ChEMBL
CHEMBL34585
ChEMBL
CHEMBL33960
ChEMBL
CHEMBL75714
ChEMBL
CHEMBL75132
ChEMBL
CHEMBL193713
ChEMBL
CHEMBL194603
ChEMBL
CHEMBL32938
ChEMBL
CHEMBL35582
ChEMBL
CHEMBL305915
ChEMBL
CHEMBL34636
ChEMBL
CHEMBL308275
ChEMBL
CHEMBL193910
ChEMBL
CHEMBL33823
ChEMBL
CHEMBL33877
ChEMBL
CHEMBL35458
ChEMBL
CHEMBL286185
ChEMBL
CHEMBL77790
ChEMBL
CHEMBL35453
ChEMBL
CHEMBL305688
ChEMBL
CHEMBL290583
ChEMBL
CHEMBL73912
ChEMBL
CHEMBL74931
ChEMBL
CHEMBL308100
ChEMBL
CHEMBL34886
ChEMBL
CHEMBL75170
ChEMBL
CHEMBL35787
ChEMBL
CHEMBL75467
ChEMBL
CHEMBL35001
ChEMBL
FCN
Sequence
Primary amino-acid sequence viewer.
MCVLGCLYCLFSPRNPKHVATFGHLFGRLSPVFGLKVELRKPADAESYGNAIYIANHQNNYDMVTASNIVQAPTVTVGKKSLLWIPFFGQLYWLTGNLLIDRNNRTKAHGTIAEVVNAFKKRKISFWMFPEGTRSRGRGLLPFKTGAFHAAIAAGVPIIPVCVSNTSNKIKLNRWNNGLVIVEMLPPVDTTQFGKDNVRALATHCRELMAAKIADLDNEVAEREAVGKQ
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
7 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
7- GO:0003841 Catalysis of the reaction: acyl-CoA + 1-acyl-sn-glycerol-3-phosphate = CoA + 1,2-diacyl-sn-glycerol-3-phosphate.
- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester.
- GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
- 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:0016024 The chemical reactions and pathways resulting in the formation of CDP-diacylglycerol, CDP-1,2-diacylglycerol, a substance composed of diacylglycerol in glycosidic linkage with cytidine diphosphate.
- GO:0006654 The chemical reactions and pathways resulting in the formation of phosphatidic acid, any derivative of glycerol phosphate in which both the remaining hydroxyl groups of the glycerol moiety are esterified with fatty acids.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
10 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 51 | 166 | SMART | SM00563 | plsc_2 |
| 51 | 166 | InterPro | IPR002123 | Phospholipid/glycerol acyltransferase |
| 44 | 164 | Pfam | PF01553 | Acyltransferase |
| 44 | 164 | InterPro | IPR002123 | Phospholipid/glycerol acyltransferase |
| 1 | 19 | SignalP_GRAM_POSITIVE | SignalP-TM | SignalP-TM |
| 1 | 223 | PANTHER | PTHR10434 | 1-ACYL-SN-GLYCEROL-3-PHOSPHATE ACYLTRANSFERASE |
| 7 | 224 | SUPERFAMILY | SSF69593 | Glycerol-3-phosphate (1)-acyltransferase |
| 32 | 206 | CDD | cd07989 | LPLAT_AGPAT-like |
| 34 | 164 | NCBIfam | TIGR00530 | 1-acylglycerol-3-phosphate O-acyltransferase |
| 34 | 164 | InterPro | IPR004552 | 1-acyl-sn-glycerol-3-phosphate acyltransferase |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #2
0.901
Likely same site as P2Rank 1
0.9 Å
25 shared residues
96% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.925
Likely same site as FPocket 2
0.9 Å
25 shared residues
96% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.577
Surrounding area
Site 3
P2Rank #3
0.466
Surrounding area
Site 4
P2Rank #4
0.124
Surrounding area
Site 5
P2Rank #5
0.056
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.675
Likely same site as P2Rank 1
3.5 Å
21 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 2
FPocket #8
0.619
Likely same site as P2Rank 2
1.6 Å
15 shared residues
88% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.942
Likely same site as FPocket 1
3.5 Å
21 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.486
Likely same site as FPocket 8
1.6 Å
15 shared residues
88% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.094
Surrounding area
Site 4
P2Rank #4
0.061
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_A0A0H3GYI7
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_4038
|
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.
132 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
82
records from similar proteins
Structural ligands
1
0 loaded crystals
Measured bioactivity
81
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
DD9
PDB via homolog
128.3 Da · LogP 3.76 · TPSA 0.0
Open detail
RCSB PDB
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL34896 ChEMBL | O15120 | 8.22 ~6.0 nM | 377.3 Da LogP 5.45 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL5219455 ChEMBL | O15120 | 8.08 ~8.3 nM | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1c(-c2nc(N)nc(Nc3ccc(C)cc3)n2)oc2ccccc12
|
| CHEMBL75167 ChEMBL | O15120 | 8.00 ~10.0 nM | 385.8 Da LogP 4.43 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc…
|
| CHEMBL286394 ChEMBL | O15120 | 7.82 ~15.1 nM | 362.2 Da LogP 5.12 TPSA 65.8 | 1 viol. | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL35388 ChEMBL | O15120 | 7.82 ~15.1 nM | 410.8 Da LogP 5.82 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)…
|
| CHEMBL35508 ChEMBL | O15120 | 7.82 ~15.1 nM | 356.8 Da LogP 5.11 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL5219496 ChEMBL | O15120 | 7.82 ~15.1 nM | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| CHEMBL310136 ChEMBL | O15120 | 7.80 ~15.8 nM | 419.7 Da LogP 5.28 TPSA 73.1 | 1 viol. | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL308945 ChEMBL | O15120 | 7.77 ~17.0 nM | 375.3 Da LogP 5.17 TPSA 73.1 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL77883 ChEMBL | O15120 | 7.77 ~17.0 nM | 410.3 Da LogP 4.50 TPSA 96.8 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C#N)cc2)nc(N)n1
|
| CHEMBL74548 ChEMBL | O15120 | 7.75 ~17.8 nM | 434.1 Da LogP 5.30 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Br)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL307716 ChEMBL | O15120 | 7.70 ~20.0 nM | 365.7 Da LogP 5.43 TPSA 63.8 | 1 viol. | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Cl)ccc2Cl)n1
|
| CHEMBL311379 ChEMBL | O15120 | 7.66 ~21.9 nM | 345.2 Da LogP 5.08 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL74492 ChEMBL | O15120 | 7.62 ~24.0 nM | 380.8 Da LogP 4.40 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
|
| CHEMBL422579 ChEMBL | O15120 | 7.57 ~26.9 nM | 346.2 Da LogP 4.65 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL424605 ChEMBL | O15120 | 7.55 ~28.2 nM | 405.7 Da LogP 4.89 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL74708 ChEMBL | O15120 | 7.55 ~28.2 nM | 384.9 Da LogP 4.06 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCO)cc2)nc(N)n1
|
| CHEMBL74549 ChEMBL | O15120 | 7.51 ~30.9 nM | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL72618 ChEMBL | O15120 | 7.47 ~33.9 nM | 427.3 Da LogP 4.83 TPSA 90.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1
|
| CHEMBL73376 ChEMBL | O15120 | 7.47 ~33.9 nM | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL32894 ChEMBL | O15120 | 7.46 ~34.7 nM | 361.2 Da LogP 4.98 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL193874 ChEMBL | O15120 | 7.40 ~39.8 nM | 360.2 Da LogP 5.39 TPSA 60.2 | 1 viol. | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
|
| CHEMBL284111 ChEMBL | O15120 | 7.40 ~39.8 nM | 353.2 Da LogP 5.45 TPSA 51.2 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL195457 ChEMBL | O15120 | 7.35 ~44.7 nM | 362.2 Da LogP 4.18 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
|
| CHEMBL193911 ChEMBL | O15120 | 7.30 ~50.1 nM | 367.8 Da LogP 4.94 TPSA 77.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
|
| CHEMBL194604 ChEMBL | O15120 | 7.30 ~50.1 nM | 374.3 Da LogP 5.78 TPSA 60.2 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
|
| CHEMBL35165 ChEMBL | O15120 | 7.30 ~50.1 nM | 326.7 Da LogP 4.33 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| CHEMBL35564 ChEMBL | O15120 | 7.30 ~50.1 nM | 395.8 Da LogP 5.49 TPSA 65.8 | 1 viol. | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
|
| CHEMBL306107 ChEMBL | O15120 | 7.27 ~53.7 nM | 361.2 Da LogP 4.78 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL36501 ChEMBL | O15120 | 7.22 ~60.3 nM | 390.7 Da LogP 4.59 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
|
| CHEMBL418604 ChEMBL | O15120 | 7.22 ~60.3 nM | 374.2 Da LogP 4.73 TPSA 56.1 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
|
| CHEMBL32731 ChEMBL | O15120 | 7.16 ~69.2 nM | 307.4 Da LogP 4.12 TPSA 65.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)CC#N)cc1-c1nc2ccccc2s1
|
| CHEMBL286639 ChEMBL | O15120 | 7.12 ~75.9 nM | 375.2 Da LogP 5.37 TPSA 64.4 | 1 viol. | ✓ Clean |
CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL32553 ChEMBL | O15120 | 7.12 ~75.9 nM | 375.2 Da LogP 5.37 TPSA 64.4 | 1 viol. | ✓ Clean |
C#CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL75522 ChEMBL | O15120 | 7.12 ~75.9 nM | 370.8 Da LogP 4.01 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CO)cc2)nc(N)n1
|
| CHEMBL76274 ChEMBL | O15120 | 7.10 ~79.4 nM | 366.8 Da LogP 4.01 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
|
| CHEMBL72992 ChEMBL | O15120 | 7.08 ~83.2 nM | 442.3 Da LogP 4.83 TPSA 105.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)…
|
| CHEMBL73574 ChEMBL | O15120 | 7.06 ~87.1 nM | 444.3 Da LogP 3.75 TPSA 122.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)NO)cc2)nc(N)n1
|
| CHEMBL74932 ChEMBL | O15120 | 7.04 ~91.2 nM | 429.1 Da LogP 2.31 TPSA 113.5 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1
|
| CHEMBL193588 ChEMBL | O15120 | 7.00 ~100.0 nM | 369.9 Da LogP 4.62 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(CO)cc2)c1
|
| CHEMBL33773 ChEMBL | O15120 | 7.00 ~100.0 nM | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL35006 ChEMBL | O15120 | 7.00 ~100.0 nM | 325.8 Da LogP 4.31 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc2oc(-c3cc(NC(=O)CC#N)ccc3Cl)nc2c1
|
| CHEMBL35967 ChEMBL | O15120 | 7.00 ~100.0 nM | 360.2 Da LogP 4.56 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
C#CCNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL418404 ChEMBL | O15120 | 7.00 ~100.0 nM | 359.2 Da LogP 5.15 TPSA 55.1 | 1 viol. | ✓ Clean |
C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL309911 ChEMBL | O15120 | 6.92 ~120.2 nM | 385.3 Da LogP 4.63 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1
|
| CHEMBL34938 ChEMBL | O15120 | 6.92 ~120.2 nM | 407.8 Da LogP 5.09 TPSA 56.1 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3n2C…
|
| CHEMBL193589 ChEMBL | O15120 | 6.85 ~141.3 nM | 376.2 Da LogP 4.57 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
|
| CHEMBL35051 ChEMBL | O15120 | 6.85 ~141.3 nM | 394.7 Da LogP 5.35 TPSA 64.4 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)…
|
| CHEMBL422414 ChEMBL | O15120 | 6.85 ~141.3 nM | 378.8 Da LogP 5.45 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
|
| CHEMBL73947 ChEMBL | O15120 | 6.82 ~151.4 nM | 328.8 Da LogP 4.57 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(F)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL286925 ChEMBL | O15120 | 6.80 ~158.5 nM | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
|
| CHEMBL34138 ChEMBL | O15120 | 6.77 ~169.8 nM | 362.2 Da LogP 5.05 TPSA 103.9 | 1 viol. | Alert |
[N-]=[N+]=NCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2…
|
| CHEMBL34585 ChEMBL | O15120 | 6.72 ~190.5 nM | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| CHEMBL33960 ChEMBL | O15120 | 6.70 ~199.5 nM | 386.8 Da LogP 5.81 TPSA 51.2 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
|
| CHEMBL75714 ChEMBL | O15120 | 6.68 ~208.9 nM | 443.3 Da LogP 4.26 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
|
| CHEMBL75132 ChEMBL | O15120 | 6.64 ~229.1 nM | 398.9 Da LogP 4.45 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1
|
| CHEMBL193713 ChEMBL | O15120 | 6.62 ~239.9 nM | 339.8 Da LogP 5.04 TPSA 60.2 | 1 viol. | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
|
| CHEMBL194603 ChEMBL | O15120 | 6.58 ~263.0 nM | 353.8 Da LogP 4.55 TPSA 77.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
|
| CHEMBL32938 ChEMBL | O15120 | 6.52 ~302.0 nM | 359.2 Da LogP 4.40 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21
|
| CHEMBL35582 ChEMBL | O15120 | 6.52 ~302.0 nM | 337.2 Da LogP 4.98 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL305915 ChEMBL | O15120 | 6.40 ~398.1 nM | 458.3 Da LogP 3.68 TPSA 122.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)NO)cc2)nc(N)n1
|
| CHEMBL34636 ChEMBL | O15120 | 6.40 ~398.1 nM | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
|
| CHEMBL308275 ChEMBL | O15120 | 6.35 ~446.7 nM | 391.7 Da LogP 4.59 TPSA 84.1 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1
|
| CHEMBL193910 ChEMBL | O15120 | 6.31 ~489.8 nM | 353.9 Da LogP 5.43 TPSA 60.2 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
|
| CHEMBL33823 ChEMBL | O15120 | 6.30 ~501.2 nM | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
|
| CHEMBL33877 ChEMBL | O15120 | 6.30 ~501.2 nM | 338.8 Da LogP 4.81 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| CHEMBL35458 ChEMBL | O15120 | 6.30 ~501.2 nM | 302.7 Da LogP 4.33 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| CHEMBL286185 ChEMBL | O15120 | 6.26 ~549.5 nM | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL77790 ChEMBL | O15120 | 6.24 ~575.4 nM | 398.9 Da LogP 4.15 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
|
| CHEMBL35453 ChEMBL | O15120 | 6.22 ~602.6 nM | 341.8 Da LogP 4.71 TPSA 103.9 | ✓ Ro5 | Alert |
Cc1ccc2oc(-c3cc(NC(=O)CN=[N+]=[N-])ccc3Cl)nc2c1
|
| CHEMBL305688 ChEMBL | O15120 | 6.21 ~616.6 nM | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2cccc(Br)c2)nc(N)n1
|
| CHEMBL290583 ChEMBL | O15120 | 6.19 ~645.7 nM | 350.2 Da LogP 4.73 TPSA 56.1 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
|
| CHEMBL73912 ChEMBL | O15120 | 6.19 ~645.7 nM | 385.8 Da LogP 4.43 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2cccc([N+](=O)[O-])c2)nc…
|
| CHEMBL74931 ChEMBL | O15120 | 6.14 ~724.4 nM | 410.3 Da LogP 4.50 TPSA 96.8 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2cccc(C#N)c2)nc(N)n1
|
| CHEMBL308100 ChEMBL | O15120 | 6.12 ~758.6 nM | 428.3 Da LogP 3.73 TPSA 116.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1
|
| CHEMBL34886 ChEMBL | O15120 | 6.10 ~794.3 nM | 370.7 Da LogP 5.35 TPSA 64.4 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1
|
| CHEMBL75170 ChEMBL | O15120 | 6.10 ~794.3 nM | 366.8 Da LogP 4.01 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc3c[nH]nc3c2)n1
|
| CHEMBL35787 ChEMBL | O15120 | 6.02 ~955.0 nM | 336.2 Da LogP 4.55 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL75467 ChEMBL | O15120 | 6.01 ~977.2 nM | 456.3 Da LogP 5.00 TPSA 94.6 | 1 viol. | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\OC)cc2)nc(N…
|
| CHEMBL35001 ChEMBL | O15120 | 6.00 ~1.0 µM | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| FCN ChEMBL | P26647 | — | 138.1 Da LogP -0.09 TPSA 70.1 | ✓ Ro5 | ✓ Clean |
C[C@H]1[C@H](O1)P(=O)(O)O
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC1491059 ZINC | 1.000 | 390.7 Da LogP 4.59 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
|
| ZINC9088309 ZINC | 1.000 | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC347236 ZINC | 0.881 | 341.8 Da LogP 3.83 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(C)cc2)n1
|
| ZINC626158 ZINC | 0.818 | 362.2 Da LogP 4.18 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2cccc(Cl)c2)n1
|
| ZINC381215 ZINC | 0.809 | 321.2 Da LogP 4.76 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC9329423 ZINC | 0.796 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC17015026 ZINC | 0.792 | 317.4 Da LogP 3.92 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12
|
| ZINC626150 ZINC | 0.783 | 377.8 Da LogP 4.68 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc3ccccc3c2)n1
|
| ZINC9087132 ZINC | 0.780 | 351.8 Da LogP 4.57 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccc(Cl)cc3)n2)oc2ccccc12
|
| ZINC4115682 ZINC | 0.771 | 372.8 Da LogP 3.43 TPSA 129.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc([N+](=O)[O-])cc…
|
| ZINC95545430 ZINC | 0.765 | 335.3 Da LogP 4.06 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
|
| ZINC347250 ZINC | 0.762 | 265.7 Da LogP 1.82 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC9320649 ZINC | 0.759 | 361.4 Da LogP 4.32 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC1413897 ZINC | 0.750 | 314.8 Da LogP 4.81 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
|
| ZINC444477 ZINC | 0.740 | 300.7 Da LogP 4.50 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC626159 ZINC | 0.733 | 392.6 Da LogP 3.99 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Br)cc2)nc(-c2cc(Cl)ccc2O)n1
|
| ZINC45887319 ZINC | 0.720 | 338.2 Da LogP 4.46 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC347869 ZINC | 0.718 | 251.7 Da LogP 1.36 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(N)n1
|
| ZINC45887380 ZINC | 0.714 | 303.8 Da LogP 3.80 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC884883 ZINC | 0.712 | 314.8 Da LogP 4.89 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC347264 ZINC | 0.711 | 279.7 Da LogP 2.21 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC216795742 ZINC | 0.707 | 346.2 Da LogP 4.59 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC1180973 ZINC | 0.691 | 359.8 Da LogP 4.37 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC216795545 ZINC | 0.686 | 322.1 Da LogP 4.59 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC8969561 ZINC | 0.685 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
|
| ZINC2192990 ZINC | 0.681 | 293.8 Da LogP 2.60 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC347231 ZINC | 0.681 | 343.8 Da LogP 3.23 TPSA 106.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3O)n2)cc1
|
| ZINC1646446 ZINC | 0.676 | 346.2 Da LogP 4.85 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(Nc2ccc(Cl)cc2)n1
|
| ZINC4842503 ZINC | 0.673 | 300.7 Da LogP 4.42 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| ZINC188969 ZINC | 0.667 | 338.8 Da LogP 4.99 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1
|
| ZINC226271540 ZINC | 0.667 | 293.2 Da LogP 4.84 TPSA 38.1 | ✓ Ro5 | ✓ Clean |
CNc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC724347 ZINC | 0.667 | 373.9 Da LogP 4.76 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC9331340 ZINC | 0.660 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
|
| ZINC347213 ZINC | 0.659 | 348.2 Da LogP 3.88 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)nc(-c2cc(Cl)ccc2O)n1
|
| ZINC4038247 ZINC | 0.658 | 234.7 Da LogP 2.76 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| ZINC70462070 ZINC | 0.654 | 302.7 Da LogP 3.81 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC389252 ZINC | 0.653 | 341.8 Da LogP 3.39 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(NCc2ccccc2)n1
|
| ZINC1675009 ZINC | 0.650 | 279.1 Da LogP 2.87 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| ZINC9013822 ZINC | 0.649 | 347.4 Da LogP 3.93 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
|
| ZINC72441251 ZINC | 0.644 | 268.2 Da LogP 3.13 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
|
| ZINC179643 ZINC | 0.643 | 349.8 Da LogP 4.80 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccnc1
|
| ZINC347249 ZINC | 0.640 | 333.8 Da LogP 3.53 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1
|
| ZINC16975681 ZINC | 0.636 | 331.4 Da LogP 4.17 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)cc1
|
| ZINC16976337 ZINC | 0.636 | 335.3 Da LogP 4.06 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12
|
| ZINC9088137 ZINC | 0.636 | 345.4 Da LogP 4.54 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1C
|
| ZINC450934 ZINC | 0.635 | 321.2 Da LogP 4.76 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1
|
| ZINC70462061 ZINC | 0.635 | 302.7 Da LogP 3.81 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1
|
| ZINC70462073 ZINC | 0.633 | 330.8 Da LogP 4.59 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CCCC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC72437053 ZINC | 0.630 | 279.1 Da LogP 2.87 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2cccc(Br)c2)nc(N)n1
|
| ZINC1191336 ZINC | 0.627 | 397.8 Da LogP 4.87 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1
|
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.