Protein target profile

VK055_1513

dihydroorotate dehydrogenase

Genome: KpATCC43816 Gene: AIK80133.1 pyrD 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3GQR8

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Length 336

Pocket druggability 0.981

Metabolic reactions 1

Chokepoint Yes

Direct ligand evidence 0 225 total records

Functional annotation 1 EC 9 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Metabolic bottleneck Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Central metabolic position More central than 97.3% of genes in this genome. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.99. Review the complete evidence below

Risks to review

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 (%): 47.107 Lower values reduce human off-target concern.
Human E-value: 1.05e-27
Gut microbiome similarity: 5.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 90.774 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 97.61 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.981

Structure A0A0H3GQR8

Pocket Pocket 2

P2Rank 0.988

Structure A0A0H3GQR8

Pocket Pocket 1

ColabFold model

FPocket 0.913 · Pocket 18

P2Rank 0.991 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 241 / 4744 genomes with a hit

Prevalence 5.1%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Attractive metabolic target: catalyzes a producing & consuming chokepoint reaction in Pyrimidine metabolism, more central than 97.3% of genes in this genome.

Relative network centrality 97.3% more central than 97.3% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MYYPFVRKALFQLDPERAHEVTFQQLRRVTGTPLEMLVRQKVPARPVTCMGLTFKNPLGLAAGLDKNGECIDALGAMGFGSIEIGTVTPRPQPGNDKPRIFRLVDAEGLINRMGFNNHGVDNLVENVKKAHFDGVLGINIGKNKDTPVEHGKDDYLICMEKVYPYAGYIAINISSPNTPGLRTLQYGEALDDLLSGIKNKQLELQQKHQKYVPVAVKIAPDLLPEELIQVADSLVRHNIDGVIATNTTLDRSLVQGMKHCDETGGLSGRPLQLKSTEIIRMLSAELNGRLPIIGVGGIDSVIAAREKIAAGASLVQIYSGFIFKGPPLIKEIVTHI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

1.3.5.2

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006222 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate.
GO:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.
GO:0006207 The chemical reactions and pathways resulting in the formation of pyrimidine nucleobases, 1,3-diazine, organic nitrogenous bases, beginning with the synthesis of a pyrimidine ring from simpler precursors.
GO:0004152 Catalysis of the reaction: (S)-dihydroorotate + A = AH(2) + orotate.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0106430 (S)-dihydroorotate + a quinone = orotate + a quinol.
GO:0044205 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate, starting with the synthesis of (S)-dihydroorotate from bicarbonate; UMP biosynthesis may either occur via reduction by quinone, NAD+ or oxygen.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
5	334	PANTHER	PTHR48109	DIHYDROOROTATE DEHYDROGENASE (QUINONE), MITOCHONDRIAL-RELATED
1	336	FunFam	G3DSA:3.20.20.70:FF:000028	Dihydroorotate dehydrogenase (quinone)
47	335	Pfam	PF01180	Dihydroorotate dehydrogenase
47	335	InterPro	IPR005720	Dihydroorotate dehydrogenase domain
2	336	Hamap	MF_00225	Dihydroorotate dehydrogenase (quinone) [pyrD].
2	336	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2
80	99	ProSitePatterns	PS00911	Dihydroorotate dehydrogenase signature 1.
80	99	InterPro	IPR001295	Dihydroorotate dehydrogenase, conserved site
1	336	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	336	InterPro	IPR013785	Aldolase-type TIM barrel
3	336	NCBIfam	TIGR01036	dihydroorotate dehydrogenase (quinone)
3	336	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2
292	312	ProSitePatterns	PS00912	Dihydroorotate dehydrogenase signature 2.
292	312	InterPro	IPR001295	Dihydroorotate dehydrogenase, conserved site
11	336	PIRSF	PIRSF000164	DHO_oxidase
11	336	InterPro	IPR012135	Dihydroorotate dehydrogenase, class 1/ 2
1	334	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
7	336	CDD	cd04738	DHOD_2_like
7	336	InterPro	IPR005719	Dihydroorotate dehydrogenase, class 2

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.

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Pocket score High Medium Low

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

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #2

0.981

Likely same site as P2Rank 1 7.2 Å 26 shared residues 84% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #1

0.231

Likely same site as P2Rank 1 7.0 Å 30 shared residues 97% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.988

Likely same site as FPocket 1 7.0 Å 30 shared residues 97% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.476

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.048

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Surrounding area

Site 4 P2Rank #4

0.005

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Surrounding area

Residue sets

UniProt: Active site:175-175 Nucleophile

UniProt: Binding site:111-115

UniProt: Binding site:139-139

UniProt: Binding site:172-172

UniProt: Binding site:177-177

UniProt: Binding site:217-217

UniProt: Binding site:245-245

UniProt: Binding site:246-247

UniProt: Binding site:268-268

UniProt: Binding site:297-297

UniProt: Binding site:318-319

UniProt: Binding site:62-66

UniProt: Binding site:66-66

UniProt: Binding site:86-86

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #18

0.913

Likely same site as P2Rank 1 6.9 Å 21 shared residues 100% of smaller site

Show in viewer

Surrounding area

Site 2 FPocket #1

0.631

Likely same site as P2Rank 1 4.0 Å 37 shared residues 80% of smaller site

Unusual size

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:175-175 Nucleophile

UniProt: Binding site:111-115

UniProt: Binding site:139-139

UniProt: Binding site:172-172

UniProt: Binding site:177-177

UniProt: Binding site:217-217

UniProt: Binding site:245-245

UniProt: Binding site:246-247

UniProt: Binding site:268-268

UniProt: Binding site:297-297

UniProt: Binding site:318-319

UniProt: Binding site:62-66

UniProt: Binding site:66-66

UniProt: Binding site:86-86

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental 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_A0A0H3GQR8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1513	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.

225 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 175 records from similar proteins

Structural ligands 75 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

03U PDB via homolog 368.4 Da · LogP 3.96 · TPSA 99.4 Open detail RCSB PDB

18X PDB via homolog Detail RCSB PDB

1EA PDB via homolog Detail RCSB PDB

1KL PDB via homolog Detail RCSB PDB

1SU PDB via homolog 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
03U RCSB PDB	3U2O	Q02127	368.4 Da LogP 3.96 TPSA 99.4	✓ Ro5	✓ Clean	`CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F…`
18X RCSB PDB	4ZL1	Q02127	368.4 Da LogP 3.48 TPSA 70.4	✓ Ro5	✓ Clean	`COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)C#N`
1EA RCSB PDB	4IGH	Q02127	415.5 Da LogP 6.96 TPSA 59.4	1 viol.	✓ Clean	`Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4c…`
1KL RCSB PDB	5HIN	Q02127	449.5 Da LogP 4.22 TPSA 99.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)CSC3=C…`
1SU RCSB PDB	6OC1	Q02127	554.5 Da LogP 6.65 TPSA 104.1	2 viol.	✓ Clean	`c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(…`
1X5 RCSB PDB	3KVJ	Q02127	325.4 Da LogP 2.76 TPSA 82.5	✓ Ro5	✓ Clean	`CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O)C3CC3`
201 RCSB PDB	2B0M	Q02127	317.3 Da LogP 3.82 TPSA 80.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)N`
238 RCSB PDB	2PRH	Q02127	391.8 Da LogP 6.37 TPSA 50.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O`
2V6 RCSB PDB	4ORI	Q63707	397.2 Da LogP 4.49 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1cc(n2c(n1)nc(n2)C(F)(F)F)Nc3cc(c(c(c3)F)C(F)…`
3RV RCSB PDB	4RK8	Q02127	392.4 Da LogP 4.76 TPSA 78.8	✓ Ro5	Alert	`c1ccc2c(c1)cccc2/C=C\3/C(=O)N=C(S3)Nc4ccc(cc4C(…`
3RY RCSB PDB	4RKA	Q02127	376.4 Da LogP 3.73 TPSA 78.8	✓ Ro5	Alert	`c1ccc2c(c1)cccc2CC3=SC(=NC3=O)Nc4ccccc4C(=O)O`
3SH RCSB PDB	4RLI	Q02127	372.9 Da LogP 5.69 TPSA 51.2	1 viol.	✓ Clean	`CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3`
3V1 RCSB PDB	4RR4	Q02127	495.0 Da LogP 5.83 TPSA 124.3	1 viol.	✓ Clean	`Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)…`
3XS RCSB PDB	4LS2	Q02127	353.4 Da LogP 3.96 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O`
4R5 RCSB PDB	4ZMG	Q02127	361.4 Da LogP 4.74 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F`
52Y RCSB PDB	4YLW	Q02127	398.4 Da LogP 3.49 TPSA 79.6	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O…`
64B RCSB PDB	5HQE	Q02127	322.3 Da LogP 1.82 TPSA 79.6	✓ Ro5	✓ Clean	`COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC`
6X1 RCSB PDB	3KVK	Q02127	325.2 Da LogP 4.34 TPSA 78.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl`
7GF RCSB PDB	5H2Z	Q02127	357.2 Da LogP 1.87 TPSA 72.6	✓ Ro5	✓ Clean	`COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN`
7L7 RCSB PDB	5H73	Q02127	292.3 Da LogP 1.81 TPSA 70.4	✓ Ro5	✓ Clean	`COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N`
7Z5 RCSB PDB	3KVL	Q02127	313.4 Da LogP 2.76 TPSA 82.5	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2`
951 RCSB PDB	3KVM	Q02127	340.8 Da LogP 4.74 TPSA 74.8	✓ Ro5	Alert	`c1ccc(c(c1)c2ccc(o2)/C=N/Nc3ccccc3C(=O)O)Cl`
9AU RCSB PDB	6IDJ	Q02127	366.5 Da LogP 6.46 TPSA 50.4	1 viol.	✓ Clean	`CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/…`
9BL RCSB PDB	5ZF4	Q02127	366.8 Da LogP 4.26 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)…`
9BO RCSB PDB	5ZF8	Q02127	394.9 Da LogP 5.04 TPSA 83.8	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)…`
9BR RCSB PDB	5ZF9	Q02127	391.0 Da LogP 6.83 TPSA 57.5	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)…`
9BU RCSB PDB	5ZFA	Q02127	408.9 Da LogP 5.29 TPSA 83.8	1 viol.	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C(=C/COC(=O)C(C)…`
9BX RCSB PDB	5ZFB	Q02127	420.9 Da LogP 4.98 TPSA 94.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(/C)\CC/C=C(/C)\C=C\C(=O…`
A26 RCSB PDB	1D3H	Q02127	270.2 Da LogP 3.00 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O`
AVQ RCSB PDB	3ZWS	Q02127	341.2 Da LogP 3.74 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O`
AYR RCSB PDB	6LZL	Q02127	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2`
B5O RCSB PDB	6J3B	Q02127	415.4 Da LogP 4.25 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)C…`
B5X RCSB PDB	6J3C	Q02127	410.5 Da LogP 4.68 TPSA 51.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(…`
B6R RCSB PDB	6LP7	Q02127	417.4 Da LogP 4.00 TPSA 74.1	✓ Ro5	Alert	`COc1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5…`
B6U RCSB PDB	6LP6	Q02127	435.4 Da LogP 3.62 TPSA 85.1	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cc(cc…`
BCE RCSB PDB	3F1Q	Q02127	278.3 Da LogP 3.65 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O`
BRE RCSB PDB	1D3G	Q02127	357.4 Da LogP 5.71 TPSA 50.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4)F)C(=O)O`
BVO RCSB PDB	6JMD	Q02127	417.4 Da LogP 3.48 TPSA 85.1	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(…`
BVU RCSB PDB	6JME	Q02127	405.3 Da LogP 4.13 TPSA 64.8	✓ Ro5	Alert	`c1ccc(c(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C…`
CE9 RCSB PDB	5K9D	Q02127	582.8 Da LogP 4.05 TPSA 103.3	1 viol.	✓ Clean	`CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
CHW RCSB PDB	5ZF7	Q02127	352.9 Da LogP 4.47 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)…`
CIH RCSB PDB	3FJ6	Q02127	347.2 Da LogP 4.95 TPSA 73.1	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O`
CJH RCSB PDB	3FJL	Q02127	322.4 Da LogP 4.05 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#N`
DDQ RCSB PDB	6GK0	Q02127	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
DET RCSB PDB	3KVJ	Q02127	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
DOR RCSB PDB	3KVJ	Q02127	158.1 Da LogP -1.33 TPSA 95.5	✓ Ro5	✓ Clean	`C1[C@H](NC(=O)NC1=O)C(=O)O`
DUH RCSB PDB	6FMD	Q02127	401.3 Da LogP 4.52 TPSA 66.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)…`
EZO RCSB PDB	6M2B	Q02127	371.8 Da LogP 4.63 TPSA 65.8	✓ Ro5	✓ Clean	`CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O)O`
F1W RCSB PDB	6GK0	Q02127	454.6 Da LogP 4.78 TPSA 73.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)C…`
F54 RCSB PDB	6CJF	Q02127	406.8 Da LogP 6.07 TPSA 63.1	1 viol.	✓ Clean	`Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(…`
FNR RCSB PDB	5K9D	Q02127	458.4 Da LogP -0.93 TPSA 208.4	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
HYT RCSB PDB	5MUT	Q02127	366.3 Da LogP 3.00 TPSA 80.0	✓ Ro5	✓ Clean	`Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F`
ILC RCSB PDB	2FPV	Q02127	371.4 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O`
ILF RCSB PDB	2FPY	Q02127	443.3 Da LogP 5.54 TPSA 75.6	1 viol.	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)c3ccsc…`
ILH RCSB PDB	2FQI	Q02127	461.3 Da LogP 5.09 TPSA 75.6	1 viol.	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C…`
JJE RCSB PDB	6QU7	Q02127	520.8 Da LogP 4.06 TPSA 98.4	1 viol.	✓ Clean	`CCN1C(=NN(C1=O)c2cc(c(cc2F)C(=O)Nc3c(cccc3Cl)F)…`
JS3 RCSB PDB	4JS3	Q02127	302.8 Da LogP 4.51 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(sc(n1)Cl)C(=O)Nc2ccc3ccccc3c2`
JTS RCSB PDB	4JTS	Q02127	268.3 Da LogP 3.86 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(scn1)C(=O)Nc2ccc3ccccc3c2`
JTT RCSB PDB	4JTT	Q02127	282.4 Da LogP 4.17 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)C(=O)Nc2ccc3ccccc3c2`
JTU RCSB PDB	4JTU	Q02127	398.3 Da LogP 6.18 TPSA 50.2	1 viol.	✓ Clean	`CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)…`
KFZ RCSB PDB	3ZWT	Q02127	355.3 Da LogP 3.99 TPSA 63.3	✓ Ro5	✓ Clean	`CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O`
LDA RCSB PDB	6J3B	Q02127	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
M4J RCSB PDB	6OC0	Q02127	460.5 Da LogP 5.76 TPSA 72.9	1 viol.	✓ Clean	`c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O…`
MD7 RCSB PDB	3G0X	Q02127	304.3 Da LogP 4.04 TPSA 73.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N`
MDY RCSB PDB	3G0U	Q02127	342.8 Da LogP 4.31 TPSA 82.4	✓ Ro5	✓ Clean	`CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O`
ORO RCSB PDB	1F76	P0A7E1	156.1 Da LogP -1.24 TPSA 103.0	✓ Ro5	✓ Clean	`C1=C(NC(=O)NC1=O)C(=O)O`
R2C RCSB PDB	2PRL	Q02127	335.4 Da LogP 4.93 TPSA 67.8	✓ Ro5	Alert	`COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3`
R4P RCSB PDB	6VND	Q02127	343.4 Da LogP 4.31 TPSA 68.0	✓ Ro5	✓ Clean	`Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O`
SDV RCSB PDB	6ET4	Q02127	376.4 Da LogP 3.96 TPSA 73.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5cccc…`
U91 RCSB PDB	5MVD	Q02127	379.3 Da LogP 3.91 TPSA 67.1	✓ Ro5	✓ Clean	`Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F`
VGN RCSB PDB	2WV8	Q02127	331.4 Da LogP 4.68 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(cc1C(=O)O)c2ccc(cc2)c3ccccc3`
VU7 RCSB PDB	7K2U	Q02127	404.4 Da LogP 5.45 TPSA 51.2	1 viol.	✓ Clean	`Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)F)C(=O)NOC`
W7A RCSB PDB	3W7R	Q02127	336.3 Da LogP 2.21 TPSA 103.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C(=O)O`
Y9B RCSB PDB	5MVC	Q02127	369.3 Da LogP 3.72 TPSA 75.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(nsn3)O)F)F`
ZWI RCSB PDB	4IGH	Q02127	307.5 Da LogP 3.14 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5077700 ChEMBL	Q02127	9.75 ~0.2 nM	479.5 Da LogP 5.34 TPSA 76.4	1 viol.	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)c…`
CHEMBL5405642 ChEMBL	Q02127	9.74 ~0.2 nM	401.5 Da LogP 5.51 TPSA 60.9	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)c…`
CHEMBL5075013 ChEMBL	Q02127	9.72 ~0.2 nM	525.8 Da LogP 5.76 TPSA 105.9	2 viol.	✓ Clean	`Cc1n[nH]c(C(F)(F)F)c1NC(=O)c1cc(F)c(-c2ccc(Cl)c…`
CHEMBL5085549 ChEMBL	Q02127	9.72 ~0.2 nM	517.9 Da LogP 5.83 TPSA 76.4	2 viol.	✓ Clean	`C[C@H](Oc1cc(-c2cn(C)c(C(C)(C)O)n2)c(F)cc1C(=O)…`
CHEMBL5083643 ChEMBL	Q02127	9.71 ~0.2 nM	485.8 Da LogP 6.15 TPSA 77.2	1 viol.	✓ Clean	`Cc1ccc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)c…`
CHEMBL4854356 ChEMBL	Q02127	9.70 ~0.2 nM	546.8 Da LogP 3.94 TPSA 117.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5092899 ChEMBL	Q02127	9.70 ~0.2 nM	511.9 Da LogP 6.62 TPSA 63.2	2 viol.	✓ Clean	`C[C@H](Oc1cc(-c2ccc3c(n2)NCCC3)c(F)cc1C(=O)Nc1c…`
CHEMBL5180161 ChEMBL	Q02127	9.70 ~0.2 nM	521.8 Da LogP 3.45 TPSA 111.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5590963 ChEMBL	Q02127	9.70 ~0.2 nM	521.8 Da LogP 3.45 TPSA 111.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)c…`
CHEMBL4791380 ChEMBL	Q02127	9.66 ~0.2 nM	474.9 Da LogP 3.91 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=…`
CHEMBL5428953 ChEMBL	Q02127	9.66 ~0.2 nM	489.9 Da LogP 4.64 TPSA 105.1	✓ Ro5	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL5073905 ChEMBL	Q02127	9.65 ~0.2 nM	482.5 Da LogP 5.34 TPSA 76.4	1 viol.	✓ Clean	`[2H]C([2H])([2H])c1ccccc1NC(=O)c1cc(F)c(-c2cn(C…`
CHEMBL5882992 ChEMBL	Q02127	9.65 ~0.2 nM	488.4 Da LogP 3.87 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(CC…`
CHEMBL5959164 ChEMBL	Q02127	9.62 ~0.2 nM	484.9 Da LogP 3.68 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(…`
CHEMBL4753279 ChEMBL	Q02127	9.60 ~0.3 nM	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(F)ccc2C)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5439317 ChEMBL	Q02127	9.59 ~0.3 nM	489.9 Da LogP 4.64 TPSA 105.1	✓ Ro5	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL5597054 ChEMBL	Q02127	9.59 ~0.3 nM	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@@H](C)C(F)(F)F)cn(-c4ccc…`
CHEMBL4745588 ChEMBL	Q02127	9.58 ~0.3 nM	472.9 Da LogP 3.82 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL4752247 ChEMBL	Q02127	9.57 ~0.3 nM	502.9 Da LogP 3.82 TPSA 91.3	1 viol.	✓ Clean	`C=C(C)c1cn(-c2c(F)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3…`
CHEMBL5781060 ChEMBL	Q02127	9.56 ~0.3 nM	504.9 Da LogP 3.91 TPSA 91.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(F)ccc(OC)c4Cl…`
CHEMBL5869293 ChEMBL	Q02127	9.54 ~0.3 nM	448.5 Da LogP 3.64 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(C)ccc2C)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5883896 ChEMBL	Q02127	9.54 ~0.3 nM	458.9 Da LogP 2.71 TPSA 110.7	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)n[nH]c2Cl)c(=O)c2cc(F)c(-n3nc…`
CHEMBL4852401 ChEMBL	Q02127	9.52 ~0.3 nM	556.9 Da LogP 5.02 TPSA 100.6	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5171223 ChEMBL	Q02127	9.52 ~0.3 nM	534.9 Da LogP 2.72 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5437916 ChEMBL	Q02127	9.52 ~0.3 nM	503.9 Da LogP 5.75 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
CHEMBL5922923 ChEMBL	Q02127	9.49 ~0.3 nM	473.9 Da LogP 3.21 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1nn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5596906 ChEMBL	Q02127	9.45 ~0.4 nM	475.9 Da LogP 3.30 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4c(F)cccc4Cl)c(=…`
CHEMBL4851260 ChEMBL	Q02127	9.42 ~0.4 nM	545.9 Da LogP 3.89 TPSA 120.0	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F…`
CHEMBL5416427 ChEMBL	Q02127	9.42 ~0.4 nM	433.5 Da LogP 5.19 TPSA 60.1	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3…`
CHEMBL5431927 ChEMBL	Q02127	9.42 ~0.4 nM	503.9 Da LogP 4.81 TPSA 105.1	1 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)n[…`
CHEMBL4751399 ChEMBL	Q02127	9.40 ~0.4 nM	436.5 Da LogP 3.42 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3…`
CHEMBL4859161 ChEMBL	Q02127	9.40 ~0.4 nM	569.9 Da LogP 5.07 TPSA 94.6	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL4855859 ChEMBL	Q02127	9.39 ~0.4 nM	601.0 Da LogP 5.03 TPSA 109.9	2 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F…`
CHEMBL5598276 ChEMBL	Q02127	9.38 ~0.4 nM	456.9 Da LogP 3.77 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4Cl)c(=O)c…`
CHEMBL5598348 ChEMBL	Q02127	9.36 ~0.4 nM	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O…`
CHEMBL5878639 ChEMBL	Q02127	9.36 ~0.4 nM	475.9 Da LogP 3.30 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4c(F)cccc4Cl)c(=…`
CHEMBL5409068 ChEMBL	Q02127	9.35 ~0.4 nM	434.5 Da LogP 4.58 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1ccccc1-n1nc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3…`
CHEMBL6002389 ChEMBL	Q02127	9.35 ~0.4 nM	450.5 Da LogP 3.03 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2OC)c(=O)c2cc(F)c(-n3nc(CO)n…`
CHEMBL5597274 ChEMBL	Q02127	9.34 ~0.5 nM	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccc(F)cc4C)c(=O…`
CHEMBL5876301 ChEMBL	Q02127	9.33 ~0.5 nM	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c([C@@H](C)C(F)(F)F)cn(-c4ccc…`
CHEMBL5419305 ChEMBL	Q02127	9.32 ~0.5 nM	503.9 Da LogP 5.75 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
B6O ChEMBL	Q02127	9.30 ~0.5 nM	430.4 Da LogP 4.05 TPSA 68.1	✓ Ro5	Alert	`CN(C)c1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccc…`
CHEMBL5187184 ChEMBL	Q02127	9.30 ~0.5 nM	467.9 Da LogP 2.91 TPSA 111.3	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Nc3c(F)cccc3Cl)…`
CHEMBL5411333 ChEMBL	Q02127	9.30 ~0.5 nM	517.9 Da LogP 5.92 TPSA 76.4	2 viol.	✓ Clean	`Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cc…`
CHEMBL5419814 ChEMBL	Q02127	9.29 ~0.5 nM	419.5 Da LogP 5.02 TPSA 60.1	1 viol.	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3cn(C)c([C@@H](C)O)…`
CHEMBL5596040 ChEMBL	Q02127	9.28 ~0.5 nM	472.5 Da LogP 4.05 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=…`
CHEMBL5846965 ChEMBL	Q02127	9.28 ~0.5 nM	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)cn(-c4ccccc4C)…`
CHEMBL5434365 ChEMBL	Q02127	9.27 ~0.5 nM	436.5 Da LogP 5.19 TPSA 60.0	1 viol.	✓ Clean	`[2H]C([2H])([2H])n1cc(-c2cc3c(C(C)C)cn(-c4ccccc…`
CHEMBL5186161 ChEMBL	Q02127	9.25 ~0.6 nM	528.5 Da LogP 2.68 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5744774 ChEMBL	Q02127	9.25 ~0.6 nM	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)cccc2F)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5436904 ChEMBL	Q02127	9.24 ~0.6 nM	434.5 Da LogP 4.58 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1ccccc1-n1cc(C(C)C)c2cc(-c3nc(C(C)(C)O)n(C)n3…`
CHEMBL5866737 ChEMBL	Q02127	9.24 ~0.6 nM	450.5 Da LogP 3.73 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(C)ccc4C)c(=O…`
CHEMBL4857243 ChEMBL	Q02127	9.23 ~0.6 nM	545.9 Da LogP 4.54 TPSA 104.3	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c3c(Oc4c(F)cccc…`
CHEMBL5198030 ChEMBL	Q02127	9.22 ~0.6 nM	539.3 Da LogP 3.36 TPSA 124.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5597305 ChEMBL	Q02127	9.22 ~0.6 nM	454.5 Da LogP 3.56 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4cc(F)ccc4C)c(=O…`
CHEMBL5596869 ChEMBL	Q02127	9.21 ~0.6 nM	501.9 Da LogP 3.48 TPSA 104.2	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cnc(OC)c4Cl…`
CHEMBL5908869 ChEMBL	Q02127	9.21 ~0.6 nM	437.5 Da LogP 2.82 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3…`
CHEMBL5982317 ChEMBL	Q02127	9.20 ~0.6 nM	416.5 Da LogP 3.19 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2ccc(-n3nc(CO)n(CC)…`
CHEMBL5596517 ChEMBL	Q02127	9.18 ~0.7 nM	490.5 Da LogP 4.13 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)(F)F)…`
CHEMBL5953911 ChEMBL	Q02127	9.14 ~0.7 nM	436.9 Da LogP 3.54 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2Cl)c(=O)c2ccc(-n3nc(CO)n(CC…`
CHEMBL5816993 ChEMBL	Q02127	9.13 ~0.7 nM	434.5 Da LogP 3.33 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(…`
CHEMBL6012815 ChEMBL	Q02127	9.12 ~0.8 nM	460.9 Da LogP 2.80 TPSA 110.7	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)n[nH]c4Cl)c…`
CHEMBL5598149 ChEMBL	Q02127	9.11 ~0.8 nM	452.5 Da LogP 3.12 TPSA 91.3	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4OC)c(=O)c…`
CHEMBL5920861 ChEMBL	Q02127	9.11 ~0.8 nM	437.5 Da LogP 2.82 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4ccccc4C)c(=O)c3…`
CHEMBL3409491 ChEMBL	Q02127	9.10 ~0.8 nM	374.4 Da LogP 4.39 TPSA 62.1	✓ Ro5	✓ Clean	`CCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nc1`
CHEMBL5206111 ChEMBL	Q02127	9.10 ~0.8 nM	548.9 Da LogP 3.03 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5878181 ChEMBL	Q02127	9.08 ~0.8 nM	499.9 Da LogP 3.39 TPSA 104.2	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(C)cnc(OC)c2Cl)c(=O)c2cc(F)c(-n3…`
CHEMBL5998342 ChEMBL	Q02127	9.08 ~0.8 nM	471.3 Da LogP 4.19 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(Cl)cccc2Cl)c(=O)c2ccc(-n3nc(CO)…`
CHEMBL5938968 ChEMBL	Q02127	9.05 ~0.9 nM	453.5 Da LogP 2.52 TPSA 104.2	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4OC)c(=O)c…`
CHEMBL5862199 ChEMBL	Q02127	9.04 ~0.9 nM	468.9 Da LogP 3.98 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(C)ccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5972602 ChEMBL	Q02127	9.04 ~0.9 nM	488.9 Da LogP 4.30 TPSA 82.0	✓ Ro5	✓ Clean	`CCC(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5777702 ChEMBL	Q02127	9.02 ~1.0 nM	456.4 Da LogP 3.30 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(F)ccc2F)c(=O)c2cc(F)c(-n3nc(CO…`
CHEMBL5845285 ChEMBL	Q02127	9.02 ~1.0 nM	485.4 Da LogP 4.21 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2ccc3c(=O)n(-c4c(Cl)cccc4Cl)cc(C4…`
CHEMBL3974614 ChEMBL	Q02127	9.01 ~1.0 nM	397.4 Da LogP 1.15 TPSA 149.3	✓ Ro5	✓ Clean	`NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(-c2ccc…`
CHEMBL199361 ChEMBL	Q02127	9.00 ~1.0 nM	425.4 Da LogP 4.93 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)O)c(F)…`
CHEMBL4743372 ChEMBL	Q02127	9.00 ~1.0 nM	533.5 Da LogP 6.69 TPSA 69.2	2 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F…`
CHEMBL4760820 ChEMBL	Q02127	9.00 ~1.0 nM	345.4 Da LogP 4.64 TPSA 70.9	✓ Ro5	Alert	`Cc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[n…`
CHEMBL4761259 ChEMBL	Q02127	9.00 ~1.0 nM	411.5 Da LogP 5.50 TPSA 69.2	1 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)…`
CHEMBL4793981 ChEMBL	Q02127	9.00 ~1.0 nM	400.3 Da LogP 5.46 TPSA 66.0	1 viol.	✓ Clean	`Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3…`
CHEMBL4798243 ChEMBL	Q02127	9.00 ~1.0 nM	342.4 Da LogP 5.21 TPSA 66.0	1 viol.	✓ Clean	`Cc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2…`
CHEMBL5194307 ChEMBL	Q02127	9.00 ~1.0 nM	540.9 Da LogP 5.77 TPSA 90.0	2 viol.	✓ Clean	`Cc1ccnc(Cl)c1Nc1nn(C)c2c(F)c(-c3cn(C)c(C(C)(C)O…`
CHEMBL5275789 ChEMBL	Q02127	9.00 ~1.0 nM	480.0 Da LogP 5.61 TPSA 48.6	1 viol.	Alert	`COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3C[C@@H]3C(=O)…`
CHEMBL5821197 ChEMBL	Q02127	9.00 ~1.0 nM	548.9 Da LogP 4.66 TPSA 115.4	1 viol.	✓ Clean	`CCCn1c(C(=O)O)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=…`
CHEMBL5821333 ChEMBL	Q02127	9.00 ~1.0 nM	490.9 Da LogP 5.12 TPSA 78.2	1 viol.	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O…`
CHEMBL5824183 ChEMBL	Q02127	9.00 ~1.0 nM	486.5 Da LogP 5.21 TPSA 78.2	1 viol.	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O…`
CHEMBL5837805 ChEMBL	Q02127	9.00 ~1.0 nM	458.5 Da LogP 4.54 TPSA 78.2	✓ Ro5	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)…`
CHEMBL5942430 ChEMBL	Q02127	9.00 ~1.0 nM	435.5 Da LogP 2.73 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2ccccc2C)c(=O)c2cc(F)c(-n3nc(CO)n(…`
CHEMBL6065402 ChEMBL	Q02127	9.00 ~1.0 nM	478.4 Da LogP 4.40 TPSA 78.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O…`
CHEMBL5209113 ChEMBL	Q02127	8.96 ~1.1 nM	552.8 Da LogP 2.86 TPSA 133.4	1 viol.	✓ Clean	`CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3…`
CHEMBL5771131 ChEMBL	Q02127	8.96 ~1.1 nM	487.9 Da LogP 3.17 TPSA 104.2	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4nc(OC)ccc4Cl)c(…`
CHEMBL5846115 ChEMBL	Q02127	8.95 ~1.1 nM	473.5 Da LogP 3.45 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2nc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=…`
CHEMBL5597704 ChEMBL	Q02127	8.94 ~1.1 nM	473.9 Da LogP 3.21 TPSA 94.9	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(C…`
CHEMBL5926089 ChEMBL	Q02127	8.94 ~1.1 nM	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@@H](C)C(F)(F)F)nn(-c4ccc…`
CHEMBL4638219 ChEMBL	Q02127	8.92 ~1.2 nM	376.5 Da LogP 3.85 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1noc2c1CCCC2`
CHEMBL5597148 ChEMBL	Q02127	8.92 ~1.2 nM	490.5 Da LogP 3.96 TPSA 82.0	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c([C@H](C)C(F)(F)F)cn(-c4cccc…`
CHEMBL5598174 ChEMBL	Q02127	8.92 ~1.2 nM	450.5 Da LogP 3.68 TPSA 82.1	✓ Ro5	✓ Clean	`CCc1ccccc1-n1cc(C(C)C)c2cc(-n3nc(CO)n(CC)c3=O)c…`
CHEMBL5878934 ChEMBL	Q02127	8.92 ~1.2 nM	484.9 Da LogP 3.68 TPSA 91.3	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cc(OC)ccc2Cl)c(=O)c2cc(F)c(-n3nc(…`
CHEMBL5945039 ChEMBL	Q02127	8.92 ~1.2 nM	502.5 Da LogP 5.46 TPSA 77.6	2 viol.	✓ Clean	`CCC[C@H](C)Oc1cc(-n2nc3ccccn3c2=O)c(F)cc1C(=O)N…`
CHEMBL5998515 ChEMBL	Q02127	8.92 ~1.2 nM	491.4 Da LogP 3.36 TPSA 94.9	✓ Ro5	✓ Clean	`CCn1c(CO)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4ccccc4C)…`
CHEMBL6027128 ChEMBL	Q02127	8.92 ~1.2 nM	452.5 Da LogP 3.47 TPSA 82.0	✓ Ro5	✓ Clean	`C=C(C)c1cn(-c2cccc(F)c2C)c(=O)c2cc(F)c(-n3nc(CO…`

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
ZINC100004560 ZINC	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	✓ Clean	`Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1`
ZINC13536861 ZINC	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1529772 ZINC	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC1857743007 ZINC	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1903847833 ZINC	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC31539629 ZINC	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O`
ZINC31672001 ZINC	1.000	299.7 Da LogP 3.60 TPSA 66.4	✓ Ro5	Alert	`O=C1C(O)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21`
ZINC3925823 ZINC	1.000	324.4 Da LogP 4.21 TPSA 77.8	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O`
ZINC4840 ZINC	1.000	270.2 Da LogP 3.25 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1`
ZINC5368587 ZINC	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC5945454 ZINC	1.000	285.3 Da LogP 3.00 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC73197355 ZINC	1.000	353.2 Da LogP 3.25 TPSA 88.3	✓ Ro5	✓ Clean	`O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nonc1O`
ZINC95553246 ZINC	1.000	348.4 Da LogP 3.16 TPSA 84.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1`
ZINC1531693 ZINC	0.974	271.3 Da LogP 2.61 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC14591294 ZINC	0.829	259.3 Da LogP 2.44 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC1551 ZINC	0.829	259.3 Da LogP 2.44 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC3069640 ZINC	0.829	273.3 Da LogP 2.83 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCCC1`
ZINC68185 ZINC	0.805	245.3 Da LogP 2.05 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1`
ZINC421763 ZINC	0.795	281.3 Da LogP 4.05 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)O`
ZINC16924753 ZINC	0.788	262.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	Alert	`C/C(Cl)=C/CC1=C(O)C(=O)c2ccccc2C1=O`
ZINC4879955 ZINC	0.788	262.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	Alert	`C/C(Cl)=C\CC1=C(O)C(=O)c2ccccc2C1=O`
ZINC14658239 ZINC	0.787	339.4 Da LogP 4.33 TPSA 38.8	✓ Ro5	✓ Clean	`O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1`
ZINC9972722 ZINC	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4…`
ZINC9972723 ZINC	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4C…`
ZINC9972724 ZINC	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C…`
ZINC9972725 ZINC	0.785	445.6 Da LogP 4.95 TPSA 48.6	✓ Ro5	Alert	`COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4…`
ZINC439289 ZINC	0.783	322.3 Da LogP 4.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1`
ZINC95578227 ZINC	0.776	341.2 Da LogP 3.74 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1`
ZINC3122498 ZINC	0.771	318.2 Da LogP 4.28 TPSA 46.2	✓ Ro5	Alert	`O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2ccccc21`
ZINC227156 ZINC	0.758	229.2 Da LogP 2.55 TPSA 73.1	✓ Ro5	Alert	`Oc1ccc(/C=N/c2ccccc2O)c(O)c1`
ZINC1232533 ZINC	0.750	351.7 Da LogP 4.65 TPSA 46.2	✓ Ro5	Alert	`O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21`
ZINC299868125 ZINC	0.750	346.3 Da LogP 3.83 TPSA 62.1	✓ Ro5	✓ Clean	`Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncccn1`
ZINC5158961 ZINC	0.745	338.4 Da LogP 4.51 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C`
ZINC1117292 ZINC	0.744	448.5 Da LogP 2.93 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCN(C(=O)/C=C/c2ccc…`
ZINC12314602 ZINC	0.734	398.4 Da LogP 3.82 TPSA 73.0	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1noc2c1CCC…`
ZINC12314603 ZINC	0.734	398.4 Da LogP 3.82 TPSA 73.0	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1noc2c1CC…`
ZINC4329528 ZINC	0.727	397.8 Da LogP 3.25 TPSA 83.8	✓ Ro5	Alert	`O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(…`
ZINC4667732 ZINC	0.727	270.2 Da LogP 3.25 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1oncc1C(=O)Nc1cccc(C(F)(F)F)c1`
ZINC95919529 ZINC	0.727	247.3 Da LogP 4.30 TPSA 32.6	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N/c1cccc2ccccc12`
ZINC14762498 ZINC	0.723	340.4 Da LogP 3.91 TPSA 98.0	✓ Ro5	✓ Clean	`CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O`
ZINC17427128 ZINC	0.722	272.3 Da LogP 2.30 TPSA 91.7	✓ Ro5	Alert	`C/C(=C/CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)O`
ZINC4879015 ZINC	0.722	272.3 Da LogP 2.30 TPSA 91.7	✓ Ro5	Alert	`C/C(=C\CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)O`
ZINC384938 ZINC	0.718	216.2 Da LogP 2.54 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cnoc2C)cc1`
ZINC1937282 ZINC	0.717	334.2 Da LogP 4.85 TPSA 46.2	✓ Ro5	✓ Clean	`CC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1`
ZINC196237 ZINC	0.717	288.8 Da LogP 4.20 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2s1)c1cccc(Cl)c1`
ZINC375532 ZINC	0.717	265.4 Da LogP 4.21 TPSA 29.1	✓ Ro5	✓ Clean	`CCc1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1`

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.

VK055_1513

Strong target candidate with converging metabolic, structural and chemical evidence.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Chemistry

Pathways

Metabolic context

Sequence

Functional annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence