Protein target profile

VK055_4546

2OG-Fe(II) oxygenase superfamily protein

Genome: KpATCC43816 Gene: AIK83084.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A169ZP24

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Length 355

Pocket druggability 0.991

Direct ligand evidence 0 82 total records

Functional annotation 1 EC 2 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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: No hit
Gut microbiome similarity: 0.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 89.1 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 0.991

Structure A0A169ZP24

Pocket Pocket 1

P2Rank 0.973

Structure A0A169ZP24

Pocket Pocket 1

ColabFold model

FPocket 0.998 · Pocket 1

P2Rank 0.968 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 11 / 4744 genomes with a hit

Prevalence 0.2%

Cross-references

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

Sequence

UniProt A0A169ZP24

Sequence

Primary amino-acid sequence viewer.

MTAVKHAFTELPTIDIRDLAGDDLARRQAVADAIGRAAREVGFFYITGHGIDPALIAGVREAAKQIFALPMEEKMNYYIGHSKSHKGYVPEGEEIYGSGKPDHKEAFDIGFQAADDHPLVLAGTPLIGANEWPDLPDFRARVLAYYDAVFALGHRLFDAFALALGLPEGYFKPMVTCPPAKLRLIHYPFDASVEDVPGIGAHTDYECFTLLLADQPGLEVLNEESVWIDAPPVKNAAGEEAFVINIGDMLEVLSAGTFVATAHRVRKVPQERYSFPLFFACDYHTLIRPLPTFLAAGEAGEYQELSIGEHMWSQALQTYRYLREKVNRGELQLPERARGTNTFGHLKKQAQQKNP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

1.13.12.19

Gene Ontology (GO)

GO:0102276 Catalysis of the reaction: 2-oxoglutarate(2-) + O2 + 2 H+ = ethene + 3 carbon dioxide + H2O.
GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
178	281	ProSiteProfiles	PS51471	Fe(2+) 2-oxoglutarate dioxygenase domain profile.
178	281	InterPro	IPR005123	Oxoglutarate/iron-dependent dioxygenase
182	279	Pfam	PF03171	2OG-Fe(II) oxygenase superfamily
182	279	InterPro	IPR044861	Isopenicillin N synthase-like, Fe(2+) 2OG dioxygenase domain
8	321	SUPERFAMILY	SSF51197	Clavaminate synthase-like
9	303	PANTHER	PTHR10209	OXIDOREDUCTASE, 2OG-FE II OXYGENASE FAMILY PROTEIN
34	51	PRINTS	PR00682	Isopenicillin N synthase signature
269	287	PRINTS	PR00682	Isopenicillin N synthase signature
155	171	PRINTS	PR00682	Isopenicillin N synthase signature
242	268	PRINTS	PR00682	Isopenicillin N synthase signature
1	325	Gene3D	G3DSA:2.60.120.330	-
1	325	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
11	134	Pfam	PF14226	non-haem dioxygenase in morphine synthesis N-terminal
11	134	InterPro	IPR026992	Non-haem dioxygenase N-terminal domain

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 #1

0.991

Likely same site as P2Rank 1 1.6 Å 30 shared residues 97% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #6

0.436

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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

0.973

Likely same site as FPocket 1 1.6 Å 30 shared residues 97% of smaller site

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.055

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Surrounding area

Site 3 P2Rank #3

0.032

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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

0.968

Likely same site as FPocket 1 1.8 Å 29 shared residues 97% of smaller site

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.073

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Surrounding area

Site 3 P2Rank #3

0.013

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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_A0A169ZP24	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4546	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.

82 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 32 records from similar proteins

Structural ligands 32 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ACC PDB via homolog 382.5 Da · LogP -1.80 · TPSA 160.4 Open detail RCSB PDB

ACV PDB via homolog Detail RCSB PDB

ACW PDB via homolog Detail RCSB PDB

AKG PDB via homolog Detail RCSB PDB

ASV 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
ACC RCSB PDB	1QIQ	P05326	382.5 Da LogP -1.80 TPSA 160.4	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
ACV RCSB PDB	1BK0	P05326	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
ACW RCSB PDB	2IVI	P05326	375.4 Da LogP -0.65 TPSA 158.8	1 viol.	✓ Clean	`CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
AKG RCSB PDB	1GP4	Q96323	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ASV RCSB PDB	2WO7	P05326	347.4 Da LogP -1.26 TPSA 158.8	1 viol.	✓ Clean	`C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
BCV RCSB PDB	2IVJ	P05326	361.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
DH2 RCSB PDB	1GP5	Q96323	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(cc(cc3O2)O)O)O)…`
DQH RCSB PDB	1GP5	Q96323	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)…`
FYU RCSB PDB	5C3S	Q7RYZ9	140.1 Da LogP -1.12 TPSA 82.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)C=O`
HCV RCSB PDB	3ZKU	P05326	377.5 Da LogP -0.40 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@…`
HMU RCSB PDB	5C3R	Q7RYZ9	142.1 Da LogP -1.44 TPSA 86.0	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)CO`
HYO RCSB PDB	6TTM	Q6EZB3	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3`
IP1 RCSB PDB	6Y0P	P05326	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@…`
KKA RCSB PDB	4BB3	P05326	278.3 Da LogP -0.54 TPSA 129.7	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O`
M11 RCSB PDB	2VCM	P05326	378.4 Da LogP 0.02 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)C…`
M2W RCSB PDB	3ZOI	P05326	379.4 Da LogP -1.41 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
M8F RCSB PDB	2Y60	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSCC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
M9F RCSB PDB	2Y6F	P05326	395.5 Da LogP -0.70 TPSA 158.8	1 viol.	✓ Clean	`CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
NAR RCSB PDB	2BRT	Q96323	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O`
OGA RCSB PDB	6TTM	Q6EZB3	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
OXY RCSB PDB	6ZAP	P05326	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
QUE RCSB PDB	1GP6	Q96323	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
SIN RCSB PDB	1GP6	Q96323	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TDR RCSB PDB	5C3Q	Q7RYZ9	126.1 Da LogP -0.63 TPSA 65.7	✓ Ro5	✓ Clean	`CC1=CNC(=O)NC1=O`
V10 RCSB PDB	2VBD	P05326	382.5 Da LogP -0.66 TPSA 156.0	✓ Ro5	✓ Clean	`CSC[C@@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
VB1 RCSB PDB	2VBP	P05326	349.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
VVO RCSB PDB	6ZAK	P05326	66.9 Da LogP -0.12 TPSA 17.1	✓ Ro5	✓ Clean	`O=[V+2]`
W2X RCSB PDB	2VE1	P05326	392.4 Da LogP -0.88 TPSA 176.2	1 viol.	✓ Clean	`C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O…`
W6X RCSB PDB	6ZAM	P05326	112.1 Da LogP 1.14 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)C(F)(F)F`
W6Z RCSB PDB	6ZAM	P05326	130.1 Da LogP 0.25 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C(F)(F)F)(O)O`
WT4 RCSB PDB	3ZKY	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H]…`
YT3 RCSB PDB	6XJJ	B8M9K5	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

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).

No ChEMBL hits found through similar proteins.

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
ZINC100009278 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1cccc…`
ZINC100009280 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc…`
ZINC100016634 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)…`
ZINC100016638 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC100018343 ZINC	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O`
ZINC100042072 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100042076 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100068360 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1cccc…`
ZINC100271918 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccc…`
ZINC105076 ZINC	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O`
ZINC105082 ZINC	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]…`
ZINC105086 ZINC	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O`
ZINC12358661 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC12503745 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC156701 ZINC	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1704128 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC1785 ZINC	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC3869685 ZINC	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3873037 ZINC	1.000	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=…`
ZINC4096831 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC4097194 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC4995219 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC4995221 ZINC	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC56 ZINC	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC4935 ZINC	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693 ZINC	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC263615759 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC263615760 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1…`
ZINC263615761 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1cc…`
ZINC263615762 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC57476742 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC57476743 ZINC	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC14728393 ZINC	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC100524246 ZINC	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc…`
ZINC103575717 ZINC	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1…`
ZINC103575723 ZINC	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1c…`
ZINC106372492 ZINC	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1…`
ZINC13517387 ZINC	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O`
ZINC13517390 ZINC	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O`
ZINC1573791 ZINC	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O`
ZINC58116 ZINC	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC58117 ZINC	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC87666880 ZINC	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O`
ZINC3869768 ZINC	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC4348965 ZINC	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970 ZINC	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC4349582 ZINC	0.769	300.3 Da LogP 2.59 TPSA 111.1	✓ Ro5	Alert	`Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC2146973 ZINC	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC895707 ZINC	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC3874317 ZINC	0.757	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`

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.