KpATCC43816 Protein target profile

short chain dehydrogenase family protein

Accession: VK055_1452

Gene: AIK80073.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GMJ9

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Length 262

Pocket druggability (P2Rank · AlphaFold DB model) 0.925

Direct ligand evidence 0 151 total records

Functional annotation 0 EC 1 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Second pocket predictor agrees P2Rank predicted binding-site probability 0.93. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 1 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 (%): 47.826 Lower values reduce human off-target concern.
Human E-value: 4.16e-07
Gut microbiome similarity: 0.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 37.443 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 95.37 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) 0.925

Structure A0A0H3GMJ9

Pocket Pocket 1

Druggability (FPocket) 0.88

Structure A0A0H3GMJ9

Pocket Pocket 13

ColabFold model

P2Rank 0.912 · Pocket 1

FPocket 0.921 · Pocket 6

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 17 / 4744 genomes with a hit

Prevalence 0.4%

Metabolic context

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

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTQPSHTAFITGASSGIGAIYAERLAARGYNLILAARREDRLQALADQLQARYAIQASILKADLSEEHGIAAVEQRLQQDPAIDLFINNAGTAKLAGFLASTPREHQAIHTLNTTALLRLSYAALAAFTPRRRGTLINIASILALHTLPGSAVYSASKAWVLSFTRGLQEEFADSGVRIQAVLPAATATDLWPTSGVALDALPSGTVMTTEDLVDAALRGLEMGEQVTLPPVHDLGLWETFEQSRLALFTSARTGQPAPRYR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
1	262	PIRSF	PIRSF000126	11-beta-HSD1
8	218	CDD	cd05233	SDR_c
81	92	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
81	92	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
134	142	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
154	173	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
81	92	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
128	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
128	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
175	192	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
175	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	24	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
7	24	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
7	192	Pfam	PF00106	short chain dehydrogenase
7	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
5	262	Gene3D	G3DSA:3.40.50.720	-
5	232	PANTHER	PTHR43086	VERY-LONG-CHAIN 3-OXOOACYL-COA REDUCTASE
6	232	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	232	InterPro	IPR036291	NAD(P)-binding domain superfamily

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 · P2Rank

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

Pocket 1 P2Rank #1

0.925

Likely same site as FPocket 13 1.0 Å 39 shared residues 98% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.03

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Surrounding area

Pocket 3 P2Rank #3

0.008

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Surrounding area

Pocket 4 P2Rank #4

0.008

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #13

0.88 Unusual size

Likely same site as P2Rank 1 1.0 Å 39 shared residues 98% of smaller site

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Surrounding area

Pocket 2 FPocket #8

0.287

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.912

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Surrounding area

Pocket 2 P2Rank #2

0.079

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Surrounding area

Pocket 3 P2Rank #3

0.009

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Surrounding area

Pocket 4 P2Rank #4

0.005

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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_A0A0H3GMJ9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1452	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.

151 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 101 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

MLH PDB via homolog 417.3 Da · LogP 4.34 · TPSA 54.7 Open detail RCSB PDB

CHEMBL206167 ChEMBL via homolog · pchembl 10.70 (~0.0 nM) Detail ChEMBL

CHEMBL206384 ChEMBL via homolog · pchembl 10.70 (~0.0 nM) Detail ChEMBL

CHEMBL206432 ChEMBL via homolog · pchembl 10.70 (~0.0 nM) Detail ChEMBL

CHEMBL204882 ChEMBL via homolog · pchembl 9.15 (~0.7 nM) Detail ChEMBL

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
MLH RCSB PDB	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)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
CHEMBL206167 ChEMBL	P37058	10.70 ~0.0 nM	419.9 Da LogP 5.45 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)c…`
CHEMBL206384 ChEMBL	P37058	10.70 ~0.0 nM	403.9 Da LogP 5.86 TPSA 37.4	1 viol.	✓ Clean	`CC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc…`
CHEMBL206432 ChEMBL	P37058	10.70 ~0.0 nM	327.4 Da LogP 5.01 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2ccccc21`
CHEMBL204882 ChEMBL	P37058	9.15 ~0.7 nM	464.4 Da LogP 5.55 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Br)c…`
CHEMBL206405 ChEMBL	P37058	9.05 ~0.9 nM	391.9 Da LogP 5.15 TPSA 40.5	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3CO)ccc2CCc2cc(Cl)ccc21`
CHEMBL2018254 ChEMBL	P37058	9.00 ~1.0 nM	379.8 Da LogP 3.88 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(Cl)c3)OC2=S)c…`
CHEMBL383546 ChEMBL	P37058	8.85 ~1.4 nM	419.9 Da LogP 5.45 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc…`
CHEMBL589158 ChEMBL	P37058	8.82 ~1.5 nM	299.4 Da LogP 3.49 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1`
CHEMBL2018139 ChEMBL	P37058	8.70 ~2.0 nM	394.2 Da LogP 3.98 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1`
CHEMBL2018141 ChEMBL	P37058	8.70 ~2.0 nM	390.3 Da LogP 4.15 TPSA 49.8	✓ Ro5	✓ Clean	`Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018249 ChEMBL	P37058	8.70 ~2.0 nM	345.4 Da LogP 3.23 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(F)c3)OC2=S)cc1`
CHEMBL206331 ChEMBL	P37058	8.70 ~2.0 nM	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2`
CHEMBL382563 ChEMBL	P37058	8.70 ~2.0 nM	455.0 Da LogP 5.03 TPSA 66.5	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3NS(C)(=O)=O)ccc2CCc2cc(C…`
CHEMBL2018131 ChEMBL	P37058	8.52 ~3.0 nM	398.3 Da LogP 4.69 TPSA 40.5	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCCCC1`
CHEMBL2018142 ChEMBL	P37058	8.52 ~3.0 nM	444.2 Da LogP 4.86 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)…`
CHEMBL204349 ChEMBL	P37058	8.52 ~3.0 nM	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccc(C#N)cc3)ccc2CCc2cc(Cl)ccc21`
CHEMBL205426 ChEMBL	P37058	8.52 ~3.0 nM	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3cccc(C#N)c3)ccc2CCc2cc(Cl)ccc21`
CHEMBL206217 ChEMBL	P37058	8.52 ~3.0 nM	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1ccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c…`
CHEMBL590129 ChEMBL	P37058	8.52 ~3.0 nM	285.3 Da LogP 3.19 TPSA 63.3	✓ Ro5	✓ Clean	`O=c1cc(CSc2ccccn2)c2ccc(O)cc2o1`
CHEMBL2018238 ChEMBL	P37058	8.40 ~4.0 nM	391.2 Da LogP 3.08 TPSA 89.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1`
CHEMBL2018242 ChEMBL	P37058	8.40 ~4.0 nM	404.2 Da LogP 3.14 TPSA 83.0	✓ Ro5	✓ Clean	`CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL2018250 ChEMBL	P37058	8.40 ~4.0 nM	361.8 Da LogP 3.74 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)OC2=S)cc1`
CHEMBL202916 ChEMBL	P37058	8.40 ~4.0 nM	356.5 Da LogP 4.95 TPSA 32.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccc(NCc3ccccc3)cc2CCc2ccccc21`
CHEMBL205666 ChEMBL	P37058	8.40 ~4.0 nM	361.9 Da LogP 5.66 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2cc(Cl)ccc21`
CHEMBL2018251 ChEMBL	P37058	8.30 ~5.0 nM	361.8 Da LogP 3.74 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3Cl)OC2=S)cc1`
CHEMBL2018253 ChEMBL	P37058	8.30 ~5.0 nM	363.3 Da LogP 3.37 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(F)c3)OC2=S)cc1`
CHEMBL205915 ChEMBL	P37058	8.30 ~5.0 nM	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3C#N)ccc2CCc2cc(Cl)ccc21`
DWT ChEMBL	Q53GQ0	8.27 ~5.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1813731 ChEMBL	P37058	8.22 ~6.0 nM	624.8 Da LogP 6.13 TPSA 77.9	2 viol.	✓ Clean	`C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)C…`
CHEMBL2018135 ChEMBL	P37058	8.22 ~6.0 nM	376.2 Da LogP 3.84 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccccc1`
CHEMBL2018140 ChEMBL	P37058	8.22 ~6.0 nM	410.7 Da LogP 4.50 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(Cl)cc1`
CHEMBL2018136 ChEMBL	P37058	8.15 ~7.1 nM	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)c1`
CHEMBL205144 ChEMBL	P37058	8.15 ~7.1 nM	330.2 Da LogP 4.10 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccc(Br)cc2CCc2ccccc21`
CHEMBL206250 ChEMBL	P37058	8.10 ~7.9 nM	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)…`
CHEMBL589396 ChEMBL	P37058	8.10 ~7.9 nM	281.3 Da LogP 2.99 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(CCc2cc(=O)oc3cc(O)ccc23)n1`
CHEMBL203947 ChEMBL	P37058	8.05 ~8.9 nM	330.2 Da LogP 4.10 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2cc(Br)ccc2CCc2ccccc21`
CHEMBL204051 ChEMBL	P37058	8.00 ~10.0 nM	338.3 Da LogP 5.15 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2cc(Cl)c(Cl)cc21`
CHEMBL589156 ChEMBL	P37058	8.00 ~10.0 nM	291.4 Da LogP 3.25 TPSA 63.3	✓ Ro5	Alert	`O=c1cc(CSc2nccs2)c2ccc(O)cc2o1`
CHEMBL2018138 ChEMBL	P37058	7.92 ~12.0 nM	420.2 Da LogP 3.57 TPSA 68.2	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc2c(c1)OC…`
CHEMBL2018252 ChEMBL	P37058	7.92 ~12.0 nM	396.3 Da LogP 4.40 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)OC2=S)…`
CHEMBL1934492 ChEMBL	P37058	7.89 ~12.9 nM	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018223 ChEMBL	P37058	7.72 ~19.1 nM	401.2 Da LogP 3.72 TPSA 73.6	✓ Ro5	✓ Clean	`N#Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018241 ChEMBL	P37058	7.70 ~20.0 nM	395.6 Da LogP 3.73 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(Cl)nc1`
CHEMBL2018247 ChEMBL	P37058	7.70 ~20.0 nM	341.4 Da LogP 3.40 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(C)c3)OC2=S)cc1`
CHEMBL4451878 ChEMBL	P37058	7.70 ~20.0 nM	618.8 Da LogP 5.95 TPSA 77.9	2 viol.	✓ Clean	`CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(O)c1c…`
CHEMBL592758 ChEMBL	P37058	7.70 ~20.0 nM	266.3 Da LogP 3.28 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1cc(CCc2ccccc2)c2ccc(O)cc2o1`
CHEMBL2018232 ChEMBL	P37058	7.68 ~20.9 nM	485.3 Da LogP 5.20 TPSA 95.9	1 viol.	✓ Clean	`O=C(Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL2018240 ChEMBL	P37058	7.68 ~20.9 nM	379.1 Da LogP 3.21 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(F)nc1`
CHEMBL2018237 ChEMBL	P37058	7.66 ~21.9 nM	361.2 Da LogP 3.07 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1cccnc1`
CHEMBL3088087 ChEMBL	O54939	7.66 ~21.9 nM	449.6 Da LogP 5.09 TPSA 55.4	1 viol.	✓ Clean	`C[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@…`
CHEMBL1934491 ChEMBL	P37058	7.64 ~22.9 nM	390.2 Da LogP 3.69 TPSA 76.1	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018225 ChEMBL	P37058	7.62 ~24.0 nM	418.2 Da LogP 3.47 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL2018230 ChEMBL	P37058	7.60 ~25.1 nM	403.2 Da LogP 3.75 TPSA 70.1	✓ Ro5	Alert	`CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL205373 ChEMBL	P37058	7.60 ~25.1 nM	418.9 Da LogP 5.02 TPSA 49.4	1 viol.	✓ Clean	`CNC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)c…`
CHEMBL590378 ChEMBL	P37058	7.57 ~26.9 nM	317.3 Da LogP 3.63 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2c(F)c(=O)oc3cc(O)ccc23)n1`
CHEMBL3605211 ChEMBL	O54939	7.55 ~28.2 nM	567.7 Da LogP 5.60 TPSA 80.8	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL202967 ChEMBL	P37058	7.52 ~30.2 nM	303.8 Da LogP 4.50 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2ccc(Cl)cc21`
CHEMBL592043 ChEMBL	P37058	7.52 ~30.2 nM	320.3 Da LogP 4.11 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1`
CHEMBL3138274 ChEMBL	P37058	7.46 ~34.7 nM	537.8 Da LogP 7.03 TPSA 57.6	2 viol.	✓ Clean	`CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]…`
CHEMBL1934493 ChEMBL	P70385	7.40 ~39.8 nM	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018228 ChEMBL	P37058	7.38 ~41.7 nM	472.3 Da LogP 2.72 TPSA 99.2	✓ Ro5	✓ Clean	`O=C(c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc…`
CHEMBL2018260 ChEMBL	P37058	7.38 ~41.7 nM	407.2 Da LogP 3.25 TPSA 71.9	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)n3)OC2=S)cc1`
CHEMBL590379 ChEMBL	P37058	7.33 ~46.8 nM	333.8 Da LogP 4.15 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1`
CHEMBL206181 ChEMBL	P37058	7.30 ~50.1 nM	285.8 Da LogP 3.99 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2ccc(Cl)cc21`
CHEMBL1813912 ChEMBL	P37058	7.29 ~51.3 nM	612.9 Da LogP 6.00 TPSA 85.4	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
DXH ChEMBL	Q53GQ0	7.27 ~53.7 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2018226 ChEMBL	P37058	7.25 ~56.2 nM	417.2 Da LogP 3.04 TPSA 95.9	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL1093485 ChEMBL	P37058	7.24 ~57.5 nM	394.6 Da LogP 6.23 TPSA 26.3	1 viol.	✓ Clean	`C[C@]12CC[C@H](OCCc3ccccc3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL2018231 ChEMBL	P37058	7.24 ~57.5 nM	417.2 Da LogP 3.64 TPSA 95.9	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL3088089 ChEMBL	O54939	7.24 ~57.5 nM	539.8 Da LogP 7.01 TPSA 46.6	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL3137852 ChEMBL	P37058	7.24 ~57.5 nM	380.6 Da LogP 5.57 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(Cc3ccccc3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL3137974 ChEMBL	P37058	7.24 ~57.5 nM	499.8 Da LogP 6.93 TPSA 57.6	1 viol.	✓ Clean	`CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H…`
CHEMBL605407 ChEMBL	P37058	7.23 ~58.9 nM	204.2 Da LogP 2.45 TPSA 50.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc(O)ccc12`
CHEMBL2018137 ChEMBL	P37058	7.22 ~60.3 nM	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)OC1=S`
CHEMBL3138113 ChEMBL	P37058	7.22 ~60.3 nM	400.6 Da LogP 6.69 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CCC3CCCCC3)CC1CC[C@@H]1[C@@H]2…`
CHEMBL2018227 ChEMBL	P37058	7.19 ~64.6 nM	431.2 Da LogP 3.38 TPSA 87.2	✓ Ro5	✓ Clean	`CN(C)C(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C…`
CHEMBL2018239 ChEMBL	P37058	7.17 ~67.6 nM	375.2 Da LogP 3.38 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1`
CHEMBL3137851 ChEMBL	P37058	7.17 ~67.6 nM	332.5 Da LogP 5.13 TPSA 37.3	1 viol.	✓ Clean	`CCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]…`
CHEMBL1093989 ChEMBL	O54939	7.16 ~69.2 nM	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1`
CHEMBL383270 ChEMBL	P37058	7.16 ~69.2 nM	285.8 Da LogP 3.99 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2cc(Cl)ccc21`
CHEMBL3138082 ChEMBL	P37058	7.14 ~72.4 nM	408.6 Da LogP 6.62 TPSA 26.3	1 viol.	✓ Clean	`CO[C@]1(CCc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]…`
CHEMBL3138219 ChEMBL	P37058	7.14 ~72.4 nM	346.6 Da LogP 5.38 TPSA 37.3	1 viol.	✓ Clean	`CCC(C)[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[…`
CHEMBL2018236 ChEMBL	P37058	7.13 ~74.1 nM	361.2 Da LogP 3.07 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccccn1`
CHEMBL3138111 ChEMBL	P37058	7.13 ~74.1 nM	612.9 Da LogP 6.00 TPSA 85.4	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(…`
CHEMBL2018132 ChEMBL	P37058	7.12 ~75.9 nM	400.3 Da LogP 3.53 TPSA 49.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCOCC1`
CHEMBL3137980 ChEMBL	P37058	7.10 ~79.4 nM	523.8 Da LogP 7.50 TPSA 40.5	2 viol.	✓ Clean	`CCCCN(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)…`
CHEMBL3138431 ChEMBL	P37058	7.09 ~81.3 nM	366.5 Da LogP 5.49 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC…`
CHEMBL3137978 ChEMBL	P37058	7.07 ~85.1 nM	483.7 Da LogP 6.15 TPSA 57.6	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)C3CC3)CC1CC[…`
CHEMBL3137857 ChEMBL	P37058	7.06 ~87.1 nM	386.6 Da LogP 6.30 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CC3CCCCC3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL3605212 ChEMBL	O54939	7.06 ~87.1 nM	531.6 Da LogP 6.06 TPSA 63.7	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL590376 ChEMBL	P37058	7.06 ~87.1 nM	330.3 Da LogP 3.09 TPSA 106.5	✓ Ro5	✓ Clean	`O=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1`
AOI ChEMBL	O54939	7.05 ~89.1 nM	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(…`
CHEMBL1934496 ChEMBL	P37058	7.05 ~89.1 nM	406.3 Da LogP 4.40 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018134 ChEMBL	P37058	7.05 ~89.1 nM	436.4 Da LogP 4.56 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018233 ChEMBL	P37058	7.05 ~89.1 nM	406.3 Da LogP 4.40 TPSA 66.8	✓ Ro5	✓ Clean	`CSc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018243 ChEMBL	P37058	7.05 ~89.1 nM	436.4 Da LogP 4.96 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C(/C)c3ccc(O)c(Br)c3)SC2=S)c…`
CHEMBL2018245 ChEMBL	P37058	7.05 ~89.1 nM	424.3 Da LogP 4.14 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)C(Cc3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018259 ChEMBL	P37058	7.05 ~89.1 nM	328.3 Da LogP 2.49 TPSA 71.9	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)cn3)OC2=S)cc1`
CHEMBL203237 ChEMBL	P37058	7.05 ~89.1 nM	287.4 Da LogP 3.98 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2cc(F)ccc21`
CHEMBL206768 ChEMBL	P37058	7.05 ~89.1 nM	251.3 Da LogP 3.34 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2ccccc21`

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
ZINC1073236208 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)C(…`
ZINC1081487 ZINC	1.000	270.3 Da LogP 4.26 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1`
ZINC120294 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC1691401 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC17146518 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(…`
ZINC17146522 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC17255287 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857743026 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC2046798 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(…`
ZINC2053487502 ZINC	1.000	270.3 Da LogP 4.26 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(F)cc1)C=Cc1ccc(F)cc1`
ZINC2119975 ZINC	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC2122814 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H…`
ZINC2297450642 ZINC	1.000	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(C=CC(=O)C=Cc2ccc(OCC)cc2)cc1`
ZINC253497590 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC253497948 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253532761 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC253928529 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC28155 ZINC	1.000	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1`
ZINC31261437 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC38145858 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849577 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849581 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC3849584 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3869419 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC3871562 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC3875364 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4073949 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC4081961 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4081965 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC4428526 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4521155 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC45336828 ZINC	1.000	291.4 Da LogP 3.25 TPSA 63.3	✓ Ro5	Alert	`O=c1cc(CSc2nccs2)c2ccc(O)cc2o1`
ZINC4534097 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=…`
ZINC4743888 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC4758892 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC57916 ZINC	1.000	230.1 Da LogP 2.52 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1cc(C(F)(F)F)c2ccc(O)cc2o1`
ZINC5881455 ZINC	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC7996759 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC81132361 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8749232 ZINC	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC899824 ZINC	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC9231975 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

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

Sequence

UniProt A0A0H3GMJ9

Chemistry