Protein target profile

KP13_04751

Adenosylhomocysteinase

Genome: KpKP13 Gene: AHE43714.1 ahcY 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQL2

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Length 369

Pocket druggability 0.648

Direct ligand evidence 0 157 total records

Functional annotation 0 EC 4 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.65. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

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 (%): 32.979 Lower values reduce human off-target concern.
Human E-value: 6.62e-40
Gut microbiome similarity: 0.3% 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.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 95.64 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 0.648

Structure A0A0H3GQL2

Pocket Pocket 2

P2Rank 0.962

Structure A0A0H3GQL2

Pocket Pocket 1

ColabFold model

FPocket 0.809 · Pocket 1

P2Rank 0.968 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 15 / 4744 genomes with a hit

Prevalence 0.3%

Cross-references

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

Sequence

UniProt A0A0H3GQL2

Chemistry

ChEMBL CHEMBL154745 ChEMBL CHEMBL280595 ChEMBL CHEMBL3290657 ChEMBL 6OS ChEMBL CHEMBL301499 ChEMBL CHEMBL3322562 ChEMBL CHEMBL3290658 ChEMBL CHEMBL2059155 ChEMBL CHEMBL3290668 ChEMBL CHEMBL3753637 ChEMBL CHEMBL281476 ChEMBL CHEMBL268272 ChEMBL CHEMBL2115462 ChEMBL CHEMBL3597832 ChEMBL CHEMBL3290663 ChEMBL CHEMBL3322547 ChEMBL CHEMBL3753746 ChEMBL CHEMBL281337 ChEMBL CHEMBL50728 ChEMBL CHEMBL50306 ChEMBL CHEMBL3290665 ChEMBL CHEMBL284846 ChEMBL CHEMBL147260 ChEMBL CHEMBL3290659 ChEMBL CHEMBL308037 ChEMBL CHEMBL77518 ChEMBL CHEMBL2374428 ChEMBL CHEMBL299961 ChEMBL CHEMBL3290662 ChEMBL CHEMBL3322550 ChEMBL CHEMBL3322549 ChEMBL CHEMBL3322556 ChEMBL CHEMBL3597818 ChEMBL CHEMBL3322540 ChEMBL CHEMBL3322555 ChEMBL CHEMBL3597817 ChEMBL CHEMBL3322554 ChEMBL CHEMBL3597816 ChEMBL CHEMBL53931 ChEMBL CHEMBL3322541 ChEMBL CHEMBL296880 ChEMBL CHEMBL606276 ChEMBL CHEMBL608056 ChEMBL CHEMBL3290655 ChEMBL CHEMBL605902 ChEMBL 7CY ChEMBL CHEMBL2092790 ChEMBL CHEMBL3322559 ChEMBL CHEMBL3597821 ChEMBL CHEMBL49908 ChEMBL CHEMBL605900 ChEMBL CHEMBL45537 ChEMBL CHEMBL3322553 ChEMBL CHEMBL2092789 ChEMBL CHEMBL3322561 ChEMBL CHEMBL3597823 ChEMBL CHEMBL49511 ChEMBL NRN ChEMBL CHEMBL50600 ChEMBL CHEMBL415930 ChEMBL CHEMBL2115031 ChEMBL CHEMBL3290660 ChEMBL CHEMBL419393 ChEMBL CHEMBL3322548 ChEMBL CHEMBL416457 ChEMBL CHEMBL49737 ChEMBL CHEMBL3349025 ChEMBL CHEMBL3322545 ChEMBL CHEMBL64718 ChEMBL CHEMBL77965 ChEMBL CHEMBL494759 ChEMBL CHEMBL3322552 ChEMBL CHEMBL610148 ChEMBL CHEMBL3322551 ChEMBL CHEMBL49917 ChEMBL CHEMBL3322534 ChEMBL CHEMBL4638533 ChEMBL CHEMBL612224 ChEMBL CHEMBL4635734 ChEMBL CHEMBL3322533 ChEMBL CHEMBL1098945 ChEMBL CHEMBL595547 ChEMBL CHEMBL310547 ChEMBL CHEMBL295729 ChEMBL CHEMBL3322532 ChEMBL CHEMBL3322542 ChEMBL CHEMBL611098 ChEMBL CHEMBL608072 ChEMBL CHEMBL610383 ChEMBL CHEMBL296392 ChEMBL CHEMBL3322560 ChEMBL CHEMBL3597822 ChEMBL CHEMBL3597813 ChEMBL CHEMBL1288616 ChEMBL CHEMBL2364569 ChEMBL CHEMBL3290661 ChEMBL CHEMBL604208 ChEMBL CHEMBL610384 ChEMBL CHEMBL4538845 ChEMBL CHEMBL608915

Sequence

Primary amino-acid sequence viewer.

MNNKISLAKEVAWASQNMPRTLRQVAALPDLSGVRLACCMHLDMKMIPLVQGILDKGAQVFLTTCNPTTVQDDVVAWLVERGAEACAWRNMSDADWQQSWEKAIAWQPTHLCEMGADITTLLHQRGEFGNIVAGLEATGSGVNRLGDIQPGYPIFNWDDLPVKEGLHNRHMVGLTAWHTFFQTTHLTLHEKKVLVIGYGLVGQGVAAAAKAFGGQVMVAEIDPARRLQAAYDGWHVVDLQEAIASADVVATATGGKNVVNRQALDRTKAGVFILNVGHVAEEIDGDYLRQYPQEEVMPYINAYRMADKTVYLLANGSMLNLTAGFGDSLNAFDVTLAVMASGIRHIVTEGMRAPAKVYLLPQAVWQQAL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004013 Catalysis of the reaction: S-adenosyl-L-homocysteine + H2O = adenosine + L-homocysteine.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.
GO:0033353 A cyclic series of interconversions involving S-adenosyl-L-homocysteine, L-homocysteine, L-methionine and S-adenosyl-L-methionine (SAM). Couples utilization of the methyl group of SAM with recycling of the homocysteinyl group and regeneration of L-methionine.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
9	364	Gene3D	G3DSA:3.40.50.1480	-
9	364	InterPro	IPR042172	Adenosylhomocysteinase-like superfamily
168	326	SMART	SM00997	AdoHcyase_NAD_2
168	326	InterPro	IPR015878	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
9	127	Pfam	PF05221	S-adenosyl-L-homocysteine hydrolase
9	127	InterPro	IPR000043	Adenosylhomocysteinase-like
170	325	Gene3D	G3DSA:3.40.50.720	-
168	326	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
168	326	InterPro	IPR036291	NAD(P)-binding domain superfamily
9	364	PANTHER	PTHR23420	ADENOSYLHOMOCYSTEINASE
9	364	InterPro	IPR000043	Adenosylhomocysteinase-like
182	323	Pfam	PF00670	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
182	323	InterPro	IPR015878	S-adenosyl-L-homocysteine hydrolase, NAD binding domain
9	364	SUPERFAMILY	SSF52283	Formate/glycerate dehydrogenase catalytic domain-like
3	368	SMART	SM00996	AdoHcyase_2
3	368	InterPro	IPR000043	Adenosylhomocysteinase-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.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

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

Site 1 FPocket #2

0.648

Likely same site as P2Rank 1 2.1 Å 31 shared residues 94% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #1

0.464

Unusual size

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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

0.962

Likely same site as FPocket 2 2.1 Å 31 shared residues 94% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.513

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Surrounding area

Site 3 P2Rank #3

0.015

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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 2.7 Å 29 shared residues 94% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.398

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Surrounding area

Site 3 P2Rank #3

0.017

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Surrounding area

Site 4 P2Rank #4

0.005

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Surrounding area

Site 5 P2Rank #5

0.004

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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_A0A0H3GQL2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04751	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.

157 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 107 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

9W1 PDB via homolog 394.4 Da · LogP 2.74 · TPSA 119.4 Open detail RCSB PDB

9W4 PDB via homolog Detail RCSB PDB

ADC PDB via homolog Detail RCSB PDB

ADN PDB via homolog Detail RCSB PDB

AFX 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
9W1 RCSB PDB	5W49	P23526	394.4 Da LogP 2.74 TPSA 119.4	✓ Ro5	✓ Clean	`Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cc…`
9W4 RCSB PDB	5W4B	P23526	449.5 Da LogP 2.92 TPSA 104.2	✓ Ro5	✓ Clean	`c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4…`
ADC RCSB PDB	1A7A	P23526	233.2 Da LogP -0.76 TPSA 110.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C=CC([C@H]3O)O)N`
ADN RCSB PDB	6APH	A0A077EDS4	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AFX RCSB PDB	3NJ4	P23526	279.2 Da LogP -0.89 TPSA 127.2	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O…`
NOC RCSB PDB	1LI4	P23526	265.3 Da LogP -1.32 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3CC([C@@H]([C@H]3O)O)CO…`
XFA RCSB PDB	4YVF	P23526	556.5 Da LogP 4.32 TPSA 77.1	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3O…`

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
CHEMBL154745 ChEMBL	P23526	11.00 ~0.0 nM	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
CHEMBL280595 ChEMBL	P23526	9.30 ~0.5 nM	247.2 Da LogP -0.16 TPSA 113.0	✓ Ro5	✓ Clean	`C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21`
CHEMBL3290657 ChEMBL	P23526	8.89 ~1.3 nM	252.2 Da LogP 0.21 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
6OS ChEMBL	P23526	8.82 ~1.5 nM	263.3 Da LogP -1.40 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO…`
CHEMBL301499 ChEMBL	P23526	8.82 ~1.5 nM	235.2 Da LogP -0.53 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL3322562 ChEMBL	P23526	8.82 ~1.5 nM	593.0 Da LogP 4.74 TPSA 77.1	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)cc…`
CHEMBL3290658 ChEMBL	P23526	8.66 ~2.2 nM	268.7 Da LogP 0.72 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(Cl)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL2059155 ChEMBL	O43865	8.57 ~2.7 nM	341.2 Da LogP -0.03 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(Br)c2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
CHEMBL3290668 ChEMBL	P23526	8.57 ~2.7 nM	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C(F)C[C@@H](O)[C@H]1O`
CHEMBL3753637 ChEMBL	O43865	8.49 ~3.2 nM	262.3 Da LogP -0.80 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL281476 ChEMBL	P23526	8.48 ~3.3 nM	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO`
CHEMBL268272 ChEMBL	P23526	8.40 ~4.0 nM	264.3 Da LogP -0.71 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL2115462 ChEMBL	P23526	8.10 ~7.9 nM	283.3 Da LogP -1.37 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[…`
CHEMBL3597832 ChEMBL	P23526	8.07 ~8.5 nM	607.0 Da LogP 5.13 TPSA 77.1	2 viol.	✓ Clean	`CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL3290663 ChEMBL	P23526	8.03 ~9.3 nM	268.2 Da LogP -0.82 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]…`
CHEMBL3322547 ChEMBL	P23526	7.89 ~12.9 nM	596.6 Da LogP 5.19 TPSA 68.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3753746 ChEMBL	O43865	7.89 ~12.9 nM	341.2 Da LogP -0.04 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ncc(Br)c2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL281337 ChEMBL	P23526	7.75 ~17.8 nM	264.3 Da LogP -0.71 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL50728 ChEMBL	P23526	7.66 ~21.9 nM	261.3 Da LogP -0.12 TPSA 110.1	✓ Ro5	✓ Clean	`C=C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL50306 ChEMBL	P23526	7.57 ~26.9 nM	249.3 Da LogP -0.29 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O`
CHEMBL3290665 ChEMBL	P23526	7.55 ~28.2 nM	250.2 Da LogP -0.01 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O`
CHEMBL284846 ChEMBL	P23526	7.51 ~30.9 nM	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O`
CHEMBL147260 ChEMBL	P23526	7.46 ~34.7 nM	232.2 Da LogP -0.15 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C1C=C[C@@H](O)[C@H]1O`
CHEMBL3290659 ChEMBL	P23526	7.44 ~36.3 nM	248.3 Da LogP 0.38 TPSA 97.2	✓ Ro5	✓ Clean	`Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12`
CHEMBL308037 ChEMBL	P23526	7.41 ~38.9 nM	265.2 Da LogP -1.77 TPSA 136.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O`
CHEMBL77518 ChEMBL	P23526	7.41 ~38.9 nM	265.2 Da LogP -1.77 TPSA 136.4	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]…`
CHEMBL2374428 ChEMBL	P23526	7.40 ~39.8 nM	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO`
CHEMBL299961 ChEMBL	P23526	7.39 ~40.7 nM	233.2 Da LogP -0.76 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O`
CHEMBL3290662 ChEMBL	P23526	7.39 ~40.7 nM	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@H](F)[C@@H](O)[C@H]…`
CHEMBL3322550 ChEMBL	P23526	7.36 ~43.7 nM	621.6 Da LogP 3.56 TPSA 97.9	1 viol.	✓ Clean	`COC(=O)N1CCN(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(…`
CHEMBL3322549 ChEMBL	P23526	7.31 ~49.0 nM	641.6 Da LogP 2.75 TPSA 105.7	1 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3322556 ChEMBL	P23526	7.31 ~49.0 nM	583.6 Da LogP 5.33 TPSA 73.9	2 viol.	✓ Clean	`CC(C)NCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(C…`
CHEMBL3597818 ChEMBL	P23526	7.31 ~49.0 nM	683.7 Da LogP 6.98 TPSA 91.4	2 viol.	✓ Clean	`CC(C)N(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(…`
CHEMBL3322540 ChEMBL	P23526	7.28 ~52.5 nM	595.6 Da LogP 5.43 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3322555 ChEMBL	P23526	7.22 ~60.3 nM	569.5 Da LogP 4.94 TPSA 73.9	1 viol.	✓ Clean	`CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL3597817 ChEMBL	P23526	7.22 ~60.3 nM	669.7 Da LogP 6.59 TPSA 91.4	2 viol.	✓ Clean	`CCN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)…`
CHEMBL3322554 ChEMBL	P23526	7.16 ~69.2 nM	555.5 Da LogP 4.55 TPSA 73.9	1 viol.	✓ Clean	`CNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)cc…`
CHEMBL3597816 ChEMBL	P23526	7.16 ~69.2 nM	655.6 Da LogP 6.20 TPSA 91.4	2 viol.	✓ Clean	`CN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)c…`
CHEMBL53931 ChEMBL	P23526	7.10 ~79.4 nM	277.3 Da LogP -1.15 TPSA 130.3	✓ Ro5	✓ Clean	`C=C1C(CO)C(O)C(O)C1n1cnc2c(N)ncnc21`
CHEMBL3322541 ChEMBL	P23526	7.09 ~81.3 nM	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL296880 ChEMBL	P23526	7.05 ~89.1 nM	234.3 Da LogP -0.08 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO`
CHEMBL606276 ChEMBL	P23526	7.02 ~95.5 nM	294.3 Da LogP -1.34 TPSA 140.9	✓ Ro5	✓ Clean	`CO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
CHEMBL608056 ChEMBL	P23526	7.02 ~95.5 nM	389.2 Da LogP -0.02 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](/C=C/I)[C@@H](O)[C@H]1O`
CHEMBL3290655 ChEMBL	P23526	7.01 ~97.7 nM	253.2 Da LogP -0.40 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL605902 ChEMBL	P23526	7.00 ~100.0 nM	370.4 Da LogP 0.23 TPSA 140.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](/C=N/OCc2ccccc2)[C@@H](O…`
7CY ChEMBL	P23526	6.96 ~109.6 nM	265.3 Da LogP -1.32 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)…`
CHEMBL2092790 ChEMBL	P23526	6.96 ~109.6 nM	297.7 Da LogP -0.22 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Cl)[C@@H](O)[C…`
CHEMBL3322559 ChEMBL	P23526	6.96 ~109.6 nM	581.5 Da LogP 5.09 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1)c1cc(Cl)ccc1Oc1…`
CHEMBL3597821 ChEMBL	P23526	6.96 ~109.6 nM	681.7 Da LogP 6.73 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c…`
CHEMBL49908 ChEMBL	P23526	6.96 ~109.6 nM	235.2 Da LogP -0.68 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CC=C(CO)CO`
CHEMBL605900 ChEMBL	P23526	6.96 ~109.6 nM	308.3 Da LogP -0.95 TPSA 140.9	✓ Ro5	✓ Clean	`CCO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL45537 ChEMBL	P23526	6.90 ~125.9 nM	205.2 Da LogP -0.04 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C\CO`
CHEMBL3322553 ChEMBL	P23526	6.89 ~128.8 nM	569.5 Da LogP 4.90 TPSA 65.1	1 viol.	✓ Clean	`CN(C)CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl…`
CHEMBL2092789 ChEMBL	P23526	6.87 ~134.9 nM	342.2 Da LogP -0.06 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Br)[C@@H](O)[C…`
CHEMBL3322561 ChEMBL	P23526	6.82 ~151.4 nM	595.6 Da LogP 5.48 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL3597823 ChEMBL	P23526	6.82 ~151.4 nM	695.7 Da LogP 7.12 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCC1CCCCN1C(=O)OC(C)(C)C)c1cc(…`
CHEMBL49511 ChEMBL	P23526	6.80 ~158.5 nM	202.2 Da LogP 0.01 TPSA 77.0	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2CC#CCO`
NRN ChEMBL	P23526	6.80 ~158.5 nM	251.2 Da LogP -1.56 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)…`
CHEMBL50600 ChEMBL	P23526	6.78 ~166.0 nM	234.3 Da LogP -0.08 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2CC=C(CO)CO`
CHEMBL415930 ChEMBL	P23526	6.77 ~169.8 nM	219.2 Da LogP 0.35 TPSA 89.9	✓ Ro5	✓ Clean	`C/C(=C/Cn1cnc2c(N)ncnc21)CO`
CHEMBL2115031 ChEMBL	P23526	6.75 ~177.8 nM	283.3 Da LogP -1.37 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[…`
CHEMBL3290660 ChEMBL	P23526	6.72 ~190.5 nM	270.2 Da LogP 0.35 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1nc(F)c(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O`
CHEMBL419393 ChEMBL	P23526	6.71 ~195.0 nM	281.7 Da LogP -0.15 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O`
CHEMBL3322548 ChEMBL	P23526	6.70 ~199.5 nM	610.6 Da LogP 5.24 TPSA 68.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL416457 ChEMBL	P23526	6.70 ~199.5 nM	235.2 Da LogP -0.68 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO`
CHEMBL49737 ChEMBL	P23526	6.70 ~199.5 nM	204.2 Da LogP 0.56 TPSA 77.0	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2C/C=C\CO`
CHEMBL3349025 ChEMBL	P23526	6.65 ~223.9 nM	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=NO)[C@@H](O)[C@H…`
CHEMBL3322545 ChEMBL	P23526	6.64 ~229.1 nM	640.6 Da LogP 3.69 TPSA 102.5	1 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL64718 ChEMBL	P23526	6.62 ~239.9 nM	281.2 Da LogP -1.10 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O`
CHEMBL77965 ChEMBL	P23526	6.56 ~275.4 nM	263.3 Da LogP -1.11 TPSA 127.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](C=O)[C@@H](O)[C@H]…`
CHEMBL494759 ChEMBL	P23526	6.55 ~281.8 nM	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@H](O)CO`
CHEMBL3322552 ChEMBL	P23526	6.50 ~316.2 nM	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL610148 ChEMBL	P23526	6.50 ~316.2 nM	343.7 Da LogP -1.19 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCCCl)[C@@H](O)[C@H…`
CHEMBL3322551 ChEMBL	P23526	6.48 ~331.1 nM	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL49917 ChEMBL	P23526	6.48 ~331.1 nM	205.2 Da LogP -0.04 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C/C=C/CO`
CHEMBL3322534 ChEMBL	P23526	6.47 ~338.8 nM	583.6 Da LogP 5.51 TPSA 65.1	2 viol.	✓ Clean	`CN(CCc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)…`
CHEMBL4638533 ChEMBL	P23526	6.44 ~363.1 nM	297.3 Da LogP -0.98 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)…`
CHEMBL612224 ChEMBL	P23526	6.44 ~363.1 nM	371.4 Da LogP -0.23 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1O[C@H](C(=O)OCc2ccccc2)[C@@H](O…`
CHEMBL4635734 ChEMBL	P23526	6.43 ~371.5 nM	311.3 Da LogP -0.52 TPSA 116.3	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO…`
CHEMBL3322533 ChEMBL	P23526	6.42 ~380.2 nM	561.6 Da LogP 5.60 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL1098945 ChEMBL	P23526	6.40 ~398.1 nM	369.4 Da LogP 2.83 TPSA 119.3	✓ Ro5	Alert	`Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O`
CHEMBL595547 ChEMBL	P23526	6.39 ~407.4 nM	281.2 Da LogP -1.89 TPSA 156.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@…`
CHEMBL310547 ChEMBL	P23526	6.32 ~478.6 nM	277.3 Da LogP -1.01 TPSA 130.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O`
CHEMBL295729 ChEMBL	P23526	6.30 ~501.2 nM	219.2 Da LogP 0.35 TPSA 89.9	✓ Ro5	✓ Clean	`C/C(=C\Cn1cnc2c(N)ncnc21)CO`
CHEMBL3322532 ChEMBL	P23526	6.28 ~524.8 nM	569.5 Da LogP 5.46 TPSA 65.1	2 viol.	✓ Clean	`CN(Cc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)c…`
CHEMBL3322542 ChEMBL	P23526	6.28 ~524.8 nM	637.7 Da LogP 6.99 TPSA 65.1	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(…`
CHEMBL611098 ChEMBL	P23526	6.26 ~549.5 nM	287.3 Da LogP -0.78 TPSA 119.3	✓ Ro5	✓ Clean	`C#C/C=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H…`
CHEMBL608072 ChEMBL	P23526	6.24 ~575.4 nM	336.4 Da LogP -1.10 TPSA 139.6	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[…`
CHEMBL610383 ChEMBL	P23526	6.24 ~575.4 nM	337.3 Da LogP -0.77 TPSA 145.6	✓ Ro5	✓ Clean	`CC(C)COC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[…`
CHEMBL296392 ChEMBL	P23526	6.23 ~588.8 nM	263.3 Da LogP 0.10 TPSA 110.1	✓ Ro5	✓ Clean	`CC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
CHEMBL3322560 ChEMBL	P23526	6.22 ~602.6 nM	581.5 Da LogP 5.09 TPSA 73.9	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1)c1cc(Cl)ccc1Oc1c…`
CHEMBL3597822 ChEMBL	P23526	6.22 ~602.6 nM	681.7 Da LogP 6.73 TPSA 91.4	2 viol.	✓ Clean	`CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C)c1…`
CHEMBL3597813 ChEMBL	P23526	6.19 ~645.7 nM	609.6 Da LogP 5.82 TPSA 65.1	2 viol.	✓ Clean	`CCN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc…`
CHEMBL1288616 ChEMBL	P23526	6.17 ~676.1 nM	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=NO)[C@@H](O)[C@H]…`
CHEMBL2364569 ChEMBL	P23526	6.17 ~676.1 nM	280.2 Da LogP -1.51 TPSA 151.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@…`
CHEMBL3290661 ChEMBL	P23526	6.17 ~676.1 nM	270.2 Da LogP 0.16 TPSA 97.2	✓ Ro5	✓ Clean	`Nc1ncc(F)c2c1ncn2[C@@H]1C[C@@H](F)[C@@H](O)[C@H…`
CHEMBL604208 ChEMBL	P23526	6.17 ~676.1 nM	261.2 Da LogP -1.34 TPSA 119.3	✓ Ro5	✓ Clean	`C#C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O`
CHEMBL610384 ChEMBL	P23526	6.15 ~707.9 nM	337.3 Da LogP -0.63 TPSA 145.6	✓ Ro5	✓ Clean	`CCCCOC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@…`
CHEMBL4538845 ChEMBL	P23526	6.12 ~758.6 nM	315.3 Da LogP -0.61 TPSA 116.3	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)…`
CHEMBL608915 ChEMBL	P23526	6.11 ~776.2 nM	323.3 Da LogP -1.02 TPSA 145.6	✓ Ro5	✓ Clean	`CC(C)OC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C…`

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
ZINC1681686 ZINC	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@H](C=O)CO`
ZINC1681687 ZINC	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H](C=O)O[C@H](C=O)CO`
ZINC1681688 ZINC	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO`
ZINC1681689 ZINC	1.000	265.2 Da LogP -1.32 TPSA 133.2	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H](C=O)O[C@@H](C=O)CO`
ZINC18150621 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O`
ZINC2047403 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC21290121 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O`
ZINC2169830 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC29241818 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@@H](O)[C@@H]1O`
ZINC29241824 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@@H]1O`
ZINC29241832 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O`
ZINC31793749 ZINC	1.000	262.3 Da LogP -0.79 TPSA 117.4	✓ Ro5	✓ Clean	`Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@H]1O`
ZINC3201876 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC370772 ZINC	1.000	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@H](O)CO`
ZINC370776 ZINC	1.000	209.2 Da LogP -1.24 TPSA 110.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C[C@@H](O)CO`
ZINC3830178 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC8580514 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363 ZINC	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096 ZINC	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103 ZINC	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112 ZINC	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116 ZINC	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC101227935 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611 ZINC	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC4809089 ZINC	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090 ZINC	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091 ZINC	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092 ZINC	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC5139067 ZINC	0.829	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC22805 ZINC	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC3827883 ZINC	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5163038 ZINC	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F`
ZINC66155300 ZINC	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`
ZINC83323919 ZINC	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`

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.