KpATCC43816 Protein target profile

glyoxylate reductase

Accession: VK055_0864

Gene: gyaR AIK79487.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 4 reactions UniProt A0A0C7KEI7

Export view

Length 316

Pocket druggability (P2Rank · AlphaFold DB model) 0.962

Metabolic reactions 4

Chokepoint No

Direct ligand evidence 0 169 total records

Functional annotation 1 EC 5 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 97.9% of genes in this genome. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 19 structural and 100 bioactivity records.

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 (%): 44.304 Lower values reduce human off-target concern.
Human E-value: 9.47e-16
Gut microbiome similarity: 0.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 41.6 Higher values support similarity to known essential genes.
DEG E-value: 3.0000000000000003e-56 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.65 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank'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) 0.962

Structure A0A0C7KEI7

Pocket Pocket 1

Druggability (FPocket) 0.82

Structure A0A0C7KEI7

Pocket Pocket 15

ColabFold model

P2Rank 0.915 · Pocket 1

FPocket 0.296 · Pocket 19

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 9 / 4744 genomes with a hit

Prevalence 0.2%

Metabolic context

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

Explore metabolic network

Metabolic context: more central than 97.9% of genes in this genome.

Relative network centrality 97.9% more central than 97.9% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKVICTSPSFAKYDDAPISALKEADLELVMLPADASIEMLAQHLPDAIAMIVAFTDINESLLAKAPRLKIVCKHGVGVDNIDLNATRQRKIFVTNVPDANKHAVADFAFGLILNTARQIYQAISETKAGNWPRIFATDVYGKTLGIVGLGHIGKEVARRARGFNMRVLATDAWPDREFAQQHQIEYVSLDTLTAQSDFISLHTPLTPETENMFNAARLQQMKSGAFLINVSRGGIVDEQALYEALKSGHLAGAAADVFLEEPCATHPLFTLANFAPTSHIAGYTDGAISNISARCVNNIITCVCRGERPENIMNSL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

1.1.1.95

Gene Ontology (GO)

GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004617 Catalysis of the reaction: 3-phosphoglycerate + NAD+ = 3-phosphohydroxypyruvate + NADH + H+.
GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
109	281	Pfam	PF02826	D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain
109	281	InterPro	IPR006140	D-isomer specific 2-hydroxyacid dehydrogenase, NAD-binding domain
221	237	ProSitePatterns	PS00671	D-isomer specific 2-hydroxyacid dehydrogenases signature 3.
221	237	InterPro	IPR029753	D-isomer specific 2-hydroxyacid dehydrogenase, NAD-binding domain conserved site
16	314	Pfam	PF00389	D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain
16	314	InterPro	IPR006139	D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain
35	305	PANTHER	PTHR10996	2-HYDROXYACID DEHYDROGENASE-RELATED
2	301	CDD	cd12172	PGDH_like_2
23	314	Gene3D	G3DSA:3.40.50.720	-
98	281	Gene3D	G3DSA:3.40.50.720	-
99	282	FunFam	G3DSA:3.40.50.720:FF:000203	D-3-phosphoglycerate dehydrogenase (SerA)
144	171	ProSitePatterns	PS00065	D-isomer specific 2-hydroxyacid dehydrogenases NAD-binding signature.
144	171	InterPro	IPR029752	D-isomer specific 2-hydroxyacid dehydrogenase, NAD-binding domain conserved site 1
100	282	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
100	282	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	133	SUPERFAMILY	SSF52283	Formate/glycerate dehydrogenase catalytic domain-like

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.962

Likely same site as FPocket 15 5.4 Å 29 shared residues 88% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.018

Likely same site as FPocket 14 2.4 Å 10 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.015

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #15

0.82 Unusual size

Likely same site as P2Rank 1 5.4 Å 29 shared residues 88% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #2

0.303

Show in viewer

Surrounding area

Pocket 3 FPocket #14

0.296 Unusual size

Likely same site as P2Rank 2 2.4 Å 10 shared residues 100% of smaller site

Show in viewer

Surrounding area

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_A0A0C7KEI7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0864	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.

169 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 119 records from similar proteins

Structural ligands 19 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PG PDB via homolog 186.1 Da · LogP -1.46 · TPSA 124.3 Open detail RCSB PDB

5AO PDB via homolog Detail RCSB PDB

8NB PDB via homolog Detail RCSB PDB

9EW PDB via homolog Detail RCSB PDB

9EZ 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
3PG RCSB PDB	6CWA	O43175	186.1 Da LogP -1.46 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)OP(=O)(O)O`
5AO RCSB PDB	5NZQ	O43175	160.2 Da LogP 1.92 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)c2cnco2`
8NB RCSB PDB	5N53	O43175	199.6 Da LogP 2.31 TPSA 38.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(c(c1)Cl)OC`
9EW RCSB PDB	5NZP	O43175	135.1 Da LogP 1.53 TPSA 46.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(no2)O`
9EZ RCSB PDB	5NZO	O43175	173.2 Da LogP 1.67 TPSA 43.8	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)N`
9TT RCSB PDB	5OFM	O43175	146.2 Da LogP 1.76 TPSA 30.9	✓ Ro5	Alert	`Cn1ccc2c1ccc(c2)N`
9TW RCSB PDB	5OFW	O43175	173.6 Da LogP 1.58 TPSA 43.1	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)Cl)F`
9TZ RCSB PDB	5OFV	O43175	154.1 Da LogP 1.83 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1C(=O)O)F`
GLV RCSB PDB	5AOV	Q8U3Y2	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
HMT RCSB PDB	7EWH	O43175	545.6 Da LogP 2.58 TPSA 124.0	1 viol.	✓ Clean	`CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc…`
HPV RCSB PDB	3DDN	P9WNX3	184.0 Da LogP -1.25 TPSA 121.1	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)OP(=O)(O)O`
K4T RCSB PDB	6RIH	O43175	241.3 Da LogP 1.98 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)C(=O)NC3CC3`
K5K RCSB PDB	6RJ6	O43175	499.4 Da LogP 3.12 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=…`
LAC RCSB PDB	3KB6	O66939	90.1 Da LogP -0.55 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)O`
MLI RCSB PDB	6BII	F8AEA4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT RCSB PDB	2G76	O43175	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
ONS RCSB PDB	6PLG	O43175	510.4 Da LogP 4.75 TPSA 93.5	1 viol.	✓ Clean	`Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)[C@@H](…`
PPI RCSB PDB	3KB6	O66939	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
TLA RCSB PDB	5N6C	O43175	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=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
CHEMBL4541133 ChEMBL	O43175	9.52 ~0.3 nM	541.5 Da LogP 3.98 TPSA 114.7	1 viol.	✓ Clean	`COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2…`
CHEMBL4536737 ChEMBL	O43175	9.10 ~0.8 nM	514.4 Da LogP 2.60 TPSA 127.6	1 viol.	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4584313 ChEMBL	O43175	8.80 ~1.6 nM	477.0 Da LogP 3.97 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c…`
CHEMBL4436264 ChEMBL	O43175	8.70 ~2.0 nM	483.4 Da LogP 4.14 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O…`
CHEMBL4518579 ChEMBL	O43175	8.54 ~2.9 nM	527.4 Da LogP 3.59 TPSA 114.7	1 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4467246 ChEMBL	O43175	8.52 ~3.0 nM	448.9 Da LogP 3.49 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4515492 ChEMBL	O43175	8.52 ~3.0 nM	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=…`
CHEMBL4527607 ChEMBL	O43175	8.52 ~3.0 nM	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O…`
CHEMBL4579388 ChEMBL	O43175	8.48 ~3.3 nM	493.0 Da LogP 2.94 TPSA 114.7	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4540875 ChEMBL	O43175	8.43 ~3.7 nM	533.0 Da LogP 4.13 TPSA 103.7	1 viol.	✓ Clean	`COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(…`
CHEMBL4521661 ChEMBL	O43175	8.41 ~3.9 nM	491.0 Da LogP 4.36 TPSA 94.5	✓ Ro5	✓ Clean	`CCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4542437 ChEMBL	O43175	8.40 ~4.0 nM	527.4 Da LogP 3.89 TPSA 125.7	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C…`
CHEMBL4483622 ChEMBL	O43175	8.30 ~5.0 nM	482.9 Da LogP 2.60 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4541457 ChEMBL	O43175	8.30 ~5.0 nM	513.4 Da LogP 3.20 TPSA 114.7	1 viol.	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4548014 ChEMBL	O43175	8.30 ~5.0 nM	466.9 Da LogP 3.63 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O…`
CHEMBL4587306 ChEMBL	O43175	8.30 ~5.0 nM	511.4 Da LogP 4.92 TPSA 105.5	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)…`
CHEMBL4483483 ChEMBL	O43175	8.22 ~6.0 nM	503.0 Da LogP 4.80 TPSA 105.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4533417 ChEMBL	O43175	8.22 ~6.0 nM	464.9 Da LogP 2.46 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4547034 ChEMBL	O43175	8.22 ~6.0 nM	491.0 Da LogP 4.66 TPSA 105.5	✓ Ro5	✓ Clean	`CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4526788 ChEMBL	O43175	8.15 ~7.1 nM	497.4 Da LogP 4.23 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4548203 ChEMBL	O43175	8.15 ~7.1 nM	519.0 Da LogP 4.04 TPSA 114.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4560976 ChEMBL	O43175	8.15 ~7.1 nM	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(…`
CHEMBL4522256 ChEMBL	O43175	8.14 ~7.2 nM	494.5 Da LogP 2.57 TPSA 114.7	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4517873 ChEMBL	O43175	8.10 ~7.9 nM	466.5 Da LogP 2.09 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4536020 ChEMBL	O43175	8.10 ~7.9 nM	467.4 Da LogP 4.48 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)…`
CHEMBL4580665 ChEMBL	O43175	8.10 ~7.9 nM	463.0 Da LogP 3.88 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4585012 ChEMBL	O43175	8.10 ~7.9 nM	448.9 Da LogP 2.80 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC…`
CHEMBL4545772 ChEMBL	O43175	8.08 ~8.3 nM	479.0 Da LogP 2.55 TPSA 114.7	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4518612 ChEMBL	O43175	8.05 ~8.9 nM	500.4 Da LogP 2.51 TPSA 138.6	1 viol.	✓ Clean	`Cc1nc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4513843 ChEMBL	O43175	8.00 ~10.0 nM	505.0 Da LogP 5.05 TPSA 105.5	2 viol.	✓ Clean	`CCC(CC)(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4522032 ChEMBL	O43175	8.00 ~10.0 nM	505.0 Da LogP 4.74 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4536556 ChEMBL	O43175	8.00 ~10.0 nM	450.5 Da LogP 2.42 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(…`
CHEMBL4592933 ChEMBL	O43175	8.00 ~10.0 nM	475.0 Da LogP 4.02 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4517506 ChEMBL	O43175	7.96 ~11.0 nM	477.0 Da LogP 4.27 TPSA 105.5	✓ Ro5	✓ Clean	`CCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c…`
CHEMBL4547905 ChEMBL	O43175	7.96 ~11.0 nM	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(…`
CHEMBL4548756 ChEMBL	O43175	7.92 ~12.0 nM	835.8 Da LogP 7.39 TPSA 153.4	2 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4572814 ChEMBL	O43175	7.92 ~12.0 nM	477.0 Da LogP 4.27 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4542730 ChEMBL	O43175	7.90 ~12.6 nM	541.5 Da LogP 3.98 TPSA 114.7	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4572184 ChEMBL	O43175	7.89 ~12.9 nM	463.0 Da LogP 3.80 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4438014 ChEMBL	O43175	7.85 ~14.1 nM	405.3 Da LogP 4.98 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c…`
CHEMBL4557404 ChEMBL	O43175	7.83 ~14.8 nM	533.0 Da LogP 4.13 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4443265 ChEMBL	O43175	7.82 ~15.1 nM	510.4 Da LogP 4.75 TPSA 93.5	1 viol.	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)c4cccnc4)cc3)COC2)…`
CHEMBL4587964 ChEMBL	O43175	7.77 ~17.0 nM	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@+]([O-])CC…`
CHEMBL4536870 ChEMBL	O43175	7.70 ~20.0 nM	607.1 Da LogP 6.17 TPSA 94.5	2 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4551822 ChEMBL	O43175	7.70 ~20.0 nM	515.0 Da LogP 3.58 TPSA 123.3	1 viol.	Alert	`C[C@@H](NC(=O)c1cc2c(Cl)cc(-c3cnn(C)c3)cc2n1C)c…`
CHEMBL4582792 ChEMBL	O43175	7.70 ~20.0 nM	523.4 Da LogP 4.76 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4CCCOC…`
CHEMBL4524231 ChEMBL	O43175	7.68 ~20.9 nM	507.0 Da LogP 3.89 TPSA 114.7	1 viol.	✓ Clean	`COCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc…`
CHEMBL4591375 ChEMBL	O43175	7.68 ~20.9 nM	594.5 Da LogP 4.52 TPSA 125.8	1 viol.	✓ Clean	`CC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(…`
CHEMBL4550162 ChEMBL	O43175	7.65 ~22.4 nM	533.0 Da LogP 3.98 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4514445 ChEMBL	O43175	7.62 ~24.0 nM	493.0 Da LogP 2.94 TPSA 114.7	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4531113 ChEMBL	O43175	7.62 ~24.0 nM	499.5 Da LogP 2.42 TPSA 133.7	✓ Ro5	✓ Clean	`CC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4556963 ChEMBL	O43175	7.62 ~24.0 nM	560.8 Da LogP 3.79 TPSA 105.5	1 viol.	✓ Clean	`CC(NC(=O)c1cc2c(Cl)cc(I)cc2n1C)c1ccc(S(=O)(=O)C…`
CHEMBL4458393 ChEMBL	O43175	7.60 ~25.1 nM	427.5 Da LogP 2.44 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=…`
CHEMBL4476654 ChEMBL	O43175	7.60 ~25.1 nM	524.4 Da LogP 5.14 TPSA 93.5	2 viol.	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2…`
CHEMBL4541970 ChEMBL	O43175	7.57 ~26.9 nM	553.0 Da LogP 2.66 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4522467 ChEMBL	O43175	7.55 ~28.2 nM	386.5 Da LogP 4.83 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c…`
CHEMBL4594097 ChEMBL	O43175	7.55 ~28.2 nM	370.8 Da LogP 4.33 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(…`
CHEMBL4576106 ChEMBL	O43175	7.54 ~28.8 nM	458.9 Da LogP 3.16 TPSA 105.5	✓ Ro5	✓ Clean	`C#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4522081 ChEMBL	O43175	7.53 ~29.5 nM	477.0 Da LogP 3.97 TPSA 94.5	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4469992 ChEMBL	O43175	7.52 ~30.2 nM	391.3 Da LogP 4.67 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O…`
CHEMBL4473052 ChEMBL	O43175	7.52 ~30.2 nM	384.9 Da LogP 4.58 TPSA 71.3	✓ Ro5	✓ Clean	`CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n…`
CHEMBL4534115 ChEMBL	O43175	7.52 ~30.2 nM	505.0 Da LogP 4.75 TPSA 94.5	1 viol.	✓ Clean	`CCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4578644 ChEMBL	O43175	7.52 ~30.2 nM	433.3 Da LogP 3.77 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(…`
CHEMBL4577108 ChEMBL	O43175	7.50 ~31.6 nM	450.5 Da LogP 2.42 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=…`
CHEMBL4545321 ChEMBL	O43175	7.48 ~33.1 nM	459.5 Da LogP 2.66 TPSA 107.4	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3c…`
CHEMBL4452531 ChEMBL	O43175	7.47 ~33.9 nM	451.3 Da LogP 3.91 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl…`
CHEMBL4535665 ChEMBL	O43175	7.47 ~33.9 nM	628.2 Da LogP 3.47 TPSA 124.8	1 viol.	Alert	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(C…`
CHEMBL4580853 ChEMBL	O43175	7.46 ~34.7 nM	465.9 Da LogP 1.86 TPSA 138.6	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4590502 ChEMBL	O43175	7.45 ~35.5 nM	656.2 Da LogP 4.24 TPSA 124.8	1 viol.	Alert	`CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4455598 ChEMBL	O43175	7.43 ~37.2 nM	437.3 Da LogP 3.98 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(F)c3)COC2)cc2c(Cl)…`
CHEMBL4513944 ChEMBL	O43175	7.43 ~37.2 nM	555.1 Da LogP 2.99 TPSA 128.6	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4549808 ChEMBL	O43175	7.40 ~39.8 nM	549.0 Da LogP 1.91 TPSA 132.2	1 viol.	✓ Clean	`CN1CCN(c2cc(Cl)c3cc(C(=O)N[C@H](CO)c4ccc(S(=O)(…`
CHEMBL4557402 ChEMBL	O43175	7.39 ~40.7 nM	449.9 Da LogP 2.88 TPSA 118.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4565578 ChEMBL	O43175	7.36 ~43.7 nM	543.0 Da LogP 4.06 TPSA 112.3	1 viol.	Alert	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4474620 ChEMBL	O43175	7.29 ~51.3 nM	370.8 Da LogP 4.33 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1…`
CHEMBL4563552 ChEMBL	O43175	7.29 ~51.3 nM	463.9 Da LogP 2.97 TPSA 107.4	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4521930 ChEMBL	O43175	7.28 ~52.5 nM	466.5 Da LogP 2.92 TPSA 134.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2cccc3cc[nH]c23)nn1C)c1ccc…`
CHEMBL4552712 ChEMBL	O43175	7.28 ~52.5 nM	509.0 Da LogP 1.91 TPSA 134.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4580038 ChEMBL	O43175	7.28 ~52.5 nM	463.0 Da LogP 3.58 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4574871 ChEMBL	O43175	7.27 ~53.7 nM	535.0 Da LogP 2.57 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4579433 ChEMBL	O43175	7.27 ~53.7 nM	565.1 Da LogP 4.00 TPSA 112.9	1 viol.	✓ Clean	`CCOCCOCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4457646 ChEMBL	O43175	7.24 ~57.5 nM	372.4 Da LogP 4.52 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O…`
CHEMBL4516261 ChEMBL	O43175	7.21 ~61.7 nM	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@+]([O-])C…`
CHEMBL4535659 ChEMBL	O43175	7.21 ~61.7 nM	473.5 Da LogP 3.05 TPSA 107.4	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3…`
CHEMBL4560125 ChEMBL	O43175	7.21 ~61.7 nM	435.7 Da LogP 4.78 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O…`
CHEMBL4569609 ChEMBL	O43175	7.21 ~61.7 nM	523.0 Da LogP 2.57 TPSA 123.9	1 viol.	✓ Clean	`COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3…`
CHEMBL4578446 ChEMBL	O43175	7.21 ~61.7 nM	549.0 Da LogP 2.96 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4530135 ChEMBL	O43175	7.19 ~64.6 nM	494.6 Da LogP 3.40 TPSA 123.1	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3…`
CHEMBL4573469 ChEMBL	O43175	7.18 ~66.1 nM	491.0 Da LogP 4.36 TPSA 94.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)OC…`
CHEMBL4518189 ChEMBL	O43175	7.17 ~67.6 nM	487.6 Da LogP 3.44 TPSA 107.4	✓ Ro5	✓ Clean	`CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(…`
CHEMBL4565713 ChEMBL	O43175	7.16 ~69.2 nM	426.5 Da LogP 2.40 TPSA 110.2	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccc(C(C)NC(=O)c2cc(-c3ccccc3)…`
CHEMBL4571043 ChEMBL	O43175	7.16 ~69.2 nM	535.0 Da LogP 3.51 TPSA 120.8	1 viol.	✓ Clean	`CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c…`
CHEMBL4549376 ChEMBL	O43175	7.15 ~70.8 nM	505.0 Da LogP 4.60 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4437057 ChEMBL	O43175	7.14 ~72.4 nM	386.8 Da LogP 4.03 TPSA 80.6	✓ Ro5	✓ Clean	`COc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)…`
CHEMBL4550369 ChEMBL	O43175	7.14 ~72.4 nM	505.0 Da LogP 3.35 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4593777 ChEMBL	O43175	7.14 ~72.4 nM	512.4 Da LogP 4.02 TPSA 107.4	1 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4568292 ChEMBL	O43175	7.13 ~74.1 nM	499.6 Da LogP 3.89 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O…`
CHEMBL4590594 ChEMBL	O43175	7.13 ~74.1 nM	495.6 Da LogP 2.59 TPSA 125.2	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3…`
CHEMBL4530767 ChEMBL	O43175	7.12 ~75.9 nM	445.5 Da LogP 2.58 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O…`
CHEMBL4548661 ChEMBL	O43175	7.11 ~77.6 nM	521.0 Da LogP 3.98 TPSA 103.7	1 viol.	✓ Clean	`CO[C@@H](C)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=…`

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
ZINC38489010 ZINC	1.000	241.3 Da LogP 1.98 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1`
ZINC2356163713 ZINC	0.878	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C(=O)O)…`
ZINC2356169266 ZINC	0.878	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C(=O)O)C…`
ZINC1775937447 ZINC	0.852	499.4 Da LogP 3.12 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
ZINC2356153429 ZINC	0.837	313.4 Da LogP 2.77 TPSA 56.1	✓ Ro5	✓ Clean	`CO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)nn2C)CC1`
ZINC34815234 ZINC	0.824	349.8 Da LogP 4.12 TPSA 62.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC590666447 ZINC	0.818	341.4 Da LogP 2.55 TPSA 73.2	✓ Ro5	✓ Clean	`COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3)nn2C)CC1`
ZINC10277774 ZINC	0.806	341.2 Da LogP 4.65 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC8555175 ZINC	0.771	258.7 Da LogP 2.18 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)NC(C)=O)cc1Cl`
ZINC72403463 ZINC	0.762	275.7 Da LogP 2.63 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC1`
ZINC1857674889 ZINC	0.761	362.5 Da LogP 1.29 TPSA 93.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CC[C@H](NS(C)(=…`
ZINC2014226 ZINC	0.758	200.6 Da LogP 1.84 TPSA 64.3	✓ Ro5	✓ Clean	`COc1ccc(NC(N)=O)cc1Cl`
ZINC3269820 ZINC	0.758	383.2 Da LogP 3.98 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC72402839 ZINC	0.745	374.5 Da LogP 3.48 TPSA 50.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1`
ZINC2574937 ZINC	0.743	241.7 Da LogP 2.27 TPSA 55.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC(C)=O)cc1Cl`
ZINC79474968 ZINC	0.739	319.4 Da LogP 1.00 TPSA 81.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1`
ZINC79474975 ZINC	0.739	319.4 Da LogP 1.00 TPSA 81.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CCS(=O)(=O)C1`
ZINC6639465 ZINC	0.737	318.8 Da LogP 3.56 TPSA 67.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1Cl`
ZINC2900432 ZINC	0.735	242.7 Da LogP 1.03 TPSA 67.4	✓ Ro5	✓ Clean	`CNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1`
ZINC35276944 ZINC	0.727	271.3 Da LogP 1.99 TPSA 56.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(C(=O)NC3CC3)n(C)n2)cc1`
ZINC145702 ZINC	0.722	239.7 Da LogP 3.25 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C=C(C)C)cc1Cl`
ZINC7814215 ZINC	0.721	303.4 Da LogP 3.43 TPSA 46.9	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1cc(-c2ccccc2)nn1-c1ccccc1`
ZINC2494991 ZINC	0.714	228.6 Da LogP 0.77 TPSA 81.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(N)=O)cc1Cl`
ZINC3279630 ZINC	0.714	241.7 Da LogP 3.33 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(C)(C)C)cc1Cl`
ZINC444351 ZINC	0.714	213.7 Da LogP 2.70 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(OC)c(Cl)c1`
ZINC4542059 ZINC	0.714	326.2 Da LogP 4.26 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1Cl`
ZINC5643127 ZINC	0.714	227.7 Da LogP 2.94 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(C)C)cc1Cl`
ZINC900697 ZINC	0.714	228.7 Da LogP 2.44 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N(C)C)cc1Cl`
ZINC34976154 ZINC	0.710	299.1 Da LogP 2.27 TPSA 43.8	✓ Ro5	✓ Clean	`Cn1nc(-c2cccc(I)c2)cc1N`
ZINC95634397 ZINC	0.710	258.2 Da LogP 3.06 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1C(=O)c1ccccc1C(=O)O`
ZINC110037 ZINC	0.704	287.1 Da LogP 4.50 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(Cl)c1)c1ccc(F)c(Cl)c1`
ZINC451843 ZINC	0.703	330.6 Da LogP 4.91 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl`
ZINC75158241 ZINC	0.702	284.3 Da LogP 0.71 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CNC(=O)C1`
ZINC75158242 ZINC	0.702	284.3 Da LogP 0.71 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CNC(=O)C1`
ZINC14136404 ZINC	0.700	362.8 Da LogP 3.71 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@@H](C)Oc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC14136406 ZINC	0.700	362.8 Da LogP 3.71 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@H](C)Oc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC71761844 ZINC	0.697	357.3 Da LogP 4.82 TPSA 42.5	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC1610612426 ZINC	0.696	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CCCC[C@H]1C(=O)O`
ZINC909721491 ZINC	0.696	313.4 Da LogP 2.07 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)O`
ZINC910139816 ZINC	0.696	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O…`
ZINC11956888 ZINC	0.694	214.7 Da LogP 1.25 TPSA 64.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CN)cc1Cl`
ZINC145318 ZINC	0.694	321.8 Da LogP 3.62 TPSA 56.8	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2c(OC)cccc2OC)cc1Cl`
ZINC145441 ZINC	0.694	253.6 Da LogP 2.85 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(F)(F)F)cc1Cl`
ZINC18177907 ZINC	0.694	290.8 Da LogP 4.30 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1Cl`
ZINC36334184 ZINC	0.694	211.6 Da LogP 2.47 TPSA 38.3	✓ Ro5	✓ Clean	`C=CC(=O)Nc1ccc(OC)c(Cl)c1`
ZINC458570 ZINC	0.694	229.7 Da LogP 1.93 TPSA 47.6	✓ Ro5	✓ Clean	`COCC(=O)Nc1ccc(OC)c(Cl)c1`
ZINC4749611 ZINC	0.694	231.7 Da LogP 2.22 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CS)cc1Cl`
ZINC5041792 ZINC	0.694	325.2 Da LogP 4.95 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl`
ZINC5745117 ZINC	0.694	276.7 Da LogP 3.99 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccccc2)cc1Cl`
ZINC6725336 ZINC	0.694	306.7 Da LogP 4.00 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1`

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.

glyoxylate reductase

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry

Pathways