KpKP13 Protein target profile

ADP compounds hydrolase nudE

Accession: KP13_09841

Gene: ANJ86570.1 nudE 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GYF3

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Length 186

Pocket druggability (P2Rank · AlphaFold DB model) 0.035

Direct ligand evidence 0 109 total records

Functional annotation 0 EC 5 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 54 structural and 5 bioactivity records.

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: Hit
Human identity (%): 29.907 Lower values reduce human off-target concern.
Human E-value: 9.5e-09
Gut microbiome similarity: 3.3% 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.

Structure confidence

ColabFold pLDDT: 97.0 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) 0.035

Structure A0A0H3GYF3

Pocket Pocket 1

Druggability (FPocket) 0.306

Structure A0A0H3GYF3

Pocket Pocket 10

ColabFold model

P2Rank 0.058 · Pocket 1

FPocket 0.272 · Pocket 14

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 157 / 4744 genomes with a hit

Prevalence 3.3%

Cross-references

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

Sequence

UniProt A0A0H3GYF3

Chemistry

ChEMBL 9CH ChEMBL 1E8 ChEMBL CHEMBL5527860 ChEMBL CHEMBL5549952 ChEMBL CHEMBL5557834

Sequence

Primary amino-acid sequence viewer.

MSKSLQKPTILNVETVARSRLFNVESVDLEFSNGVRRVYERMRPSTREAVMIVPIVDDHIILIREYAVGTESYELGFSKGLIDPGETVDEAANRELKEEVGYGANKLTFLKKLSMAPSYFSSKMNIMVAEDLYPETLPGDEPEPLPQVRWPLAQLMSLLDEEDFNEARNVSALFLVREWLQAQGRL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0019144 Catalysis of the reaction: ADP-sugar + H2O = AMP + alpha-D-aldose 1-phosphate.
GO:0006753 The chemical reactions and pathways involving any phosphorylated nucleoside.
GO:0019693 The chemical reactions and pathways involving ribose phosphate, any phosphorylated ribose sugar.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
47	159	Pfam	PF00293	NUDIX domain
47	159	InterPro	IPR000086	NUDIX hydrolase domain
29	175	PANTHER	PTHR11839	UDP/ADP-SUGAR PYROPHOSPHATASE
80	101	ProSitePatterns	PS00893	Nudix box signature.
80	101	InterPro	IPR020084	NUDIX hydrolase, conserved site
8	185	Gene3D	G3DSA:3.90.79.10	Nucleoside Triphosphate Pyrophosphohydrolase
3	181	SUPERFAMILY	SSF55811	Nudix
3	181	InterPro	IPR015797	NUDIX hydrolase-like domain superfamily
8	185	FunFam	G3DSA:3.90.79.10:FF:000006	ADP compounds hydrolase NudE
45	172	ProSiteProfiles	PS51462	Nudix hydrolase domain profile.
45	172	InterPro	IPR000086	NUDIX hydrolase domain
49	179	CDD	cd03424	ADPRase_NUDT5

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

0.035

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Surrounding area

Pocket 2 P2Rank #2

0.01

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Surrounding area

Pocket 3 P2Rank #3

0.006

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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 #10

0.306

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.058

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Surrounding area

Pocket 2 P2Rank #2

0.016

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Surrounding area

Pocket 3 P2Rank #3

0.003

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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_A0A0H3GYF3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_09841	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.

109 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 59 records from similar proteins

Structural ligands 54 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

6SU PDB via homolog 229.3 Da · LogP 0.84 · TPSA 72.5 Open detail RCSB PDB

8DD PDB via homolog Detail RCSB PDB

8GD PDB via homolog Detail RCSB PDB

8OG PDB via homolog Detail RCSB PDB

958 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
6SU RCSB PDB	5QJJ	Q9UKK9	229.3 Da LogP 0.84 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(c1)NS(=O)(=O)C`
8DD RCSB PDB	3ACA	Q9UKK9	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C@@H]([C@H](O3)CO…`
8GD RCSB PDB	3AC9	Q9UKK9	443.2 Da LogP -2.13 TPSA 252.3	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=…`
8OG RCSB PDB	3L85	Q9UKK9	363.2 Da LogP -2.25 TPSA 205.8	1 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=…`
958 RCSB PDB	5NQR	Q9UKK9	395.4 Da LogP 0.91 TPSA 104.0	✓ Ro5	✓ Clean	`Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4…`
ADV RCSB PDB	3BM4	Q9UKK9	557.3 Da LogP -3.17 TPSA 282.3	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
APR RCSB PDB	1VHZ	P45799	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AR6 RCSB PDB	3X0K	Q5SKW5	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ELQ RCSB PDB	5QJ8	Q9UKK9	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2ccc(c(c2)F)F`
GQJ RCSB PDB	5QJ6	Q9UKK9	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@H](CN1C(=O)c2ccco2)O`
JH4 RCSB PDB	5QK2	Q9UKK9	109.1 Da LogP 0.52 TPSA 37.8	✓ Ro5	✓ Clean	`CNc1ncccn1`
JJM RCSB PDB	5QJL	Q9UKK9	239.3 Da LogP 2.42 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1cccc(c1)Nc2c3cnn(c3ncn2)C`
JMM RCSB PDB	5QJ7	Q9UKK9	248.3 Da LogP 0.97 TPSA 53.8	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3`
K04 RCSB PDB	5QJ4	Q9UKK9	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@@H]1C(=O)Nc2cnns2`
K07 RCSB PDB	5QJB	Q9UKK9	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@H]1CCOC1)c2c(cncn2)Cl`
K0A RCSB PDB	5QJA	Q9UKK9	210.3 Da LogP 2.00 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1c(nc(s1)C)C(=O)N2CCCC2`
K0D RCSB PDB	5QJ9	Q9UKK9	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@@H]1CN([C@H](CO1)C)C(=O)c2cnsn2`
K0G RCSB PDB	5QJ5	Q9UKK9	213.2 Da LogP 2.73 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2cccnc2`
K0J RCSB PDB	5QJC	Q9UKK9	140.1 Da LogP -0.45 TPSA 70.7	✓ Ro5	✓ Clean	`CCNC(=O)c1c[nH]nn1`
K0M RCSB PDB	5QJD	Q9UKK9	206.2 Da LogP 0.97 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1cc(on1)C(=O)Nc2ccn(n2)C`
K0P RCSB PDB	5QJE	Q9UKK9	230.3 Da LogP 1.23 TPSA 59.8	✓ Ro5	✓ Clean	`CCn1cc(cn1)CNC(=O)c2cccnc2`
K0S RCSB PDB	5QJF	Q9UKK9	248.3 Da LogP 2.14 TPSA 67.8	✓ Ro5	✓ Clean	`CCCc1nnc(s1)NC(=O)c2ccccn2`
K0V RCSB PDB	5QJG	Q9UKK9	242.3 Da LogP 1.38 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC`
K0Y RCSB PDB	5QJH	Q9UKK9	198.2 Da LogP -0.11 TPSA 81.4	✓ Ro5	✓ Clean	`Cc1cc(no1)C(=O)NCC(=O)OC`
K1A RCSB PDB	5QJI	Q9UKK9	225.3 Da LogP 1.27 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1c(c(on1)C)CN2C(=O)SC(=N2)C`
K1D RCSB PDB	5QJK	Q9UKK9	175.2 Da LogP 0.56 TPSA 57.7	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N3CCC3`
K1G RCSB PDB	5QJM	Q9UKK9	205.3 Da LogP 1.21 TPSA 46.8	✓ Ro5	✓ Clean	`CC(C)N(C)c1c2cnn(c2ncn1)C`
K1S RCSB PDB	5QJQ	Q9UKK9	205.3 Da LogP 1.28 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)c1cc(nc2n1ncn2)C`
K1V RCSB PDB	5QJR	Q9UKK9	170.2 Da LogP -0.27 TPSA 63.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H](C1)C(=O)N`
K1Y RCSB PDB	5QJS	Q9UKK9	248.3 Da LogP 3.30 TPSA 51.2	✓ Ro5	✓ Clean	`Cc1nc(c(s1)NC(=O)OC)c2ccccc2`
K24 RCSB PDB	5QJT	Q9UKK9	156.2 Da LogP 0.81 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ncc(s1)C(=O)NC`
K2J RCSB PDB	5QJV	Q9UKK9	139.2 Da LogP 0.53 TPSA 47.0	✓ Ro5	✓ Clean	`CNc1nccc(n1)OC`
K2M RCSB PDB	5QJW	Q9UKK9	223.2 Da LogP 0.12 TPSA 79.8	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)N2CCN(CC2)C(=O)N`
K2P RCSB PDB	5QJX	Q9UKK9	206.1 Da LogP 2.28 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)OC(F)(F)F`
K2S RCSB PDB	5QJY	Q9UKK9	203.3 Da LogP 0.28 TPSA 66.1	✓ Ro5	✓ Clean	`Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C`
K2V RCSB PDB	5QJZ	Q9UKK9	199.3 Da LogP 2.16 TPSA 51.8	✓ Ro5	✓ Clean	`C[C@H](c1ccc(cc1)c2cncnc2)N`
K31 RCSB PDB	5QK0	Q9UKK9	187.2 Da LogP 2.28 TPSA 54.7	✓ Ro5	✓ Clean	`Cc1c(c(n[nH]1)C)c2ccccc2N`
K34 RCSB PDB	5QK1	Q9UKK9	152.2 Da LogP 0.93 TPSA 54.5	✓ Ro5	✓ Clean	`c1csc(n1)c2[nH]ncn2`
K3A RCSB PDB	5QK3	Q9UKK9	139.2 Da LogP 0.68 TPSA 57.8	✓ Ro5	✓ Clean	`Cc1cc(n[nH]1)NC(=O)C`
K3D RCSB PDB	5QK4	Q9UKK9	199.3 Da LogP -0.12 TPSA 52.7	✓ Ro5	✓ Clean	`CCNC(=O)N1CCN(CC1)C(=O)C`
K3J RCSB PDB	5QK5	Q9UKK9	137.2 Da LogP 1.22 TPSA 37.8	✓ Ro5	✓ Clean	`CCNc1ccc(nn1)C`
K3P RCSB PDB	5QK7	Q9UKK9	210.6 Da LogP 1.66 TPSA 52.8	✓ Ro5	✓ Clean	`Cn1cc(cn1)Oc2c(cncn2)Cl`
K3V RCSB PDB	5QK9	Q9UKK9	206.2 Da LogP 0.94 TPSA 64.2	✓ Ro5	✓ Clean	`COc1ccc2c(c1OC)C(=O)NN=C2`
K41 RCSB PDB	5QJO	Q9UKK9	169.2 Da LogP -0.20 TPSA 72.7	✓ Ro5	✓ Clean	`CC(C)C(=O)Nc1nnn(n1)C`
PG0 RCSB PDB	5C7Q	Q6MIH8	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PW7 RCSB PDB	5QTL	Q9UKK9	163.1 Da LogP 1.08 TPSA 51.8	✓ Ro5	✓ Clean	`c1cnc(nc1C(F)(F)F)N`
PWA RCSB PDB	5QTM	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(cc1F)N=CNC2=O`
PWD RCSB PDB	5QTN	Q9UKK9	136.1 Da LogP 1.70 TPSA 28.7	✓ Ro5	✓ Clean	`c1c[nH]c2c1cc(cn2)F`
PWG RCSB PDB	5QTO	Q9UKK9	237.1 Da LogP 2.69 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F`
PWJ RCSB PDB	5QTP	Q9UKK9	245.6 Da LogP 2.88 TPSA 41.1	✓ Ro5	✓ Clean	`c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F`
PWM RCSB PDB	5QTQ	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C(=O)NC=N2`
PWP RCSB PDB	5QTR	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(cc1F)C(=O)NC=N2`
PWS RCSB PDB	5QTS	Q9UKK9	224.2 Da LogP 1.52 TPSA 34.9	✓ Ro5	✓ Clean	`CN1C(=O)C=C(N=C1SC)C(F)(F)F`
R5P RCSB PDB	1V8T	Q84CU3	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`C(C(C(C(C=O)O)O)O)OP(=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
9CH ChEMBL	Q9UKK9	8.60 ~2.5 nM	491.3 Da LogP 1.25 TPSA 116.0	1 viol.	✓ Clean	`CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)…`
1E8 ChEMBL	Q9UKK9	6.70 ~199.5 nM	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5c…`
CHEMBL5527860 ChEMBL	Q9UKK9	6.60 ~251.2 nM	400.5 Da LogP 4.13 TPSA 82.1	✓ Ro5	✓ Clean	`CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C…`
CHEMBL5549952 ChEMBL	Q9UKK9	6.31 ~489.8 nM	317.4 Da LogP 3.40 TPSA 78.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21`
CHEMBL5557834 ChEMBL	Q9UKK9	—	676.5 Da LogP 2.33 TPSA 170.5	2 viol.	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(CCCCN)CC3)n2Cc2nnc(-c3ccc(…`

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
ZINC115413 ZINC	1.000	248.3 Da LogP 2.14 TPSA 67.8	✓ Ro5	✓ Clean	`CCCc1nnc(NC(=O)c2ccccn2)s1`
ZINC1298979 ZINC	1.000	239.3 Da LogP 2.42 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1cccc(Nc2ncnc3c2cnn3C)c1`
ZINC1393274 ZINC	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccco1`
ZINC1393275 ZINC	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccco1`
ZINC1393276 ZINC	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccco1`
ZINC1393277 ZINC	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccco1`
ZINC1400831 ZINC	1.000	224.2 Da LogP 1.52 TPSA 34.9	✓ Ro5	✓ Clean	`CSc1nc(C(F)(F)F)cc(=O)n1C`
ZINC1406513 ZINC	1.000	237.1 Da LogP 2.69 TPSA 30.2	✓ Ro5	✓ Clean	`FC(F)c1nnc2c(C(F)(F)F)cccn12`
ZINC143593 ZINC	1.000	229.3 Da LogP 0.84 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(NS(C)(=O)=O)c1`
ZINC1530556 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC167135 ZINC	1.000	206.1 Da LogP 2.28 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1OC(F)(F)F`
ZINC1775962540 ZINC	1.000	491.3 Da LogP 1.25 TPSA 116.0	1 viol.	✓ Clean	`Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2nnc(-c3ccc(Cl)c(Cl…`
ZINC17877630 ZINC	1.000	206.2 Da LogP 0.94 TPSA 64.2	✓ Ro5	✓ Clean	`COc1ccc2cn[nH]c(=O)c2c1OC`
ZINC192455206 ZINC	1.000	225.3 Da LogP 1.27 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1nn(Cc2c(C)noc2C)c(=O)s1`
ZINC19589796 ZINC	1.000	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1`
ZINC2202 ZINC	1.000	205.3 Da LogP 1.28 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)c1cc(C)nc2ncnn12`
ZINC22116391 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC225578129 ZINC	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H]1CCO[C@@H]1C(=O)Nc1cnns1`
ZINC225578152 ZINC	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@@H]1C(=O)Nc1cnns1`
ZINC225578180 ZINC	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H]1CCO[C@H]1C(=O)Nc1cnns1`
ZINC225578209 ZINC	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@H]1C(=O)Nc1cnns1`
ZINC225712801 ZINC	1.000	210.6 Da LogP 1.66 TPSA 52.8	✓ Ro5	✓ Clean	`Cn1cc(Oc2ncncc2Cl)cn1`
ZINC234851 ZINC	1.000	223.2 Da LogP 0.12 TPSA 79.8	✓ Ro5	✓ Clean	`NC(=O)N1CCN(C(=O)c2ccco2)CC1`
ZINC24475473 ZINC	1.000	206.2 Da LogP 0.97 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1cc(C(=O)Nc2ccn(C)n2)on1`
ZINC323795 ZINC	1.000	248.3 Da LogP 3.30 TPSA 51.2	✓ Ro5	✓ Clean	`COC(=O)Nc1sc(C)nc1-c1ccccc1`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC35328010 ZINC	1.000	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3…`
ZINC35328014 ZINC	1.000	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c…`
ZINC355878 ZINC	1.000	230.3 Da LogP 1.23 TPSA 59.8	✓ Ro5	✓ Clean	`CCn1cc(CNC(=O)c2cccnc2)cn1`
ZINC3606137 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC37406 ZINC	1.000	213.2 Da LogP 2.73 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cccnc1`
ZINC3869426 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC4206992 ZINC	1.000	203.3 Da LogP 0.28 TPSA 66.1	✓ Ro5	✓ Clean	`Cc1n[nH]c(C)c1S(=O)(=O)N(C)C`
ZINC43827502 ZINC	1.000	245.6 Da LogP 2.88 TPSA 41.1	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cn2ccnc2c1Cl`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC49090217 ZINC	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@@H]1CN(C(=O)c2cnsn2)[C@H](C)CO1`
ZINC49090218 ZINC	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@H]1CN(C(=O)c2cnsn2)[C@H](C)CO1`
ZINC49090219 ZINC	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@H]1CO[C@H](C)CN1C(=O)c1cnsn1`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC800871 ZINC	1.000	242.3 Da LogP 1.38 TPSA 58.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1`
ZINC82264779 ZINC	1.000	210.3 Da LogP 2.00 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1nc(C(=O)N2CCCC2)c(C)s1`
ZINC8551307 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551308 ZINC	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC970783 ZINC	1.000	248.3 Da LogP 0.97 TPSA 53.8	✓ Ro5	✓ Clean	`O=C(c1ccco1)N1CCN(C(=O)C2CC2)CC1`
ZINC97166124 ZINC	1.000	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@@H]1CCOC1)c1ncncc1Cl`
ZINC97166125 ZINC	1.000	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@H]1CCOC1)c1ncncc1Cl`

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.