KpATCC43816 Protein target profile

hypothetical protein

Accession: VK055_3240

Gene: AIK81801.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GLG5

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Length 518

Pocket druggability (P2Rank · AlphaFold DB model) 0.887

Direct ligand evidence 0 167 total records

Functional annotation 0 EC 8 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 0.89. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 17 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 (%): 31.019 Lower values reduce human off-target concern.
Human E-value: 9e-17
Gut microbiome similarity: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 24.607 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 96.38 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) 0.887

Structure A0A0H3GLG5

Pocket Pocket 1

Druggability (FPocket) 0.692

Structure A0A0H3GLG5

Pocket Pocket 1

ColabFold model

P2Rank 0.828 · Pocket 1

FPocket 0.823 · Pocket 7

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 22 / 4744 genomes with a hit

Prevalence 0.5%

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.

MKLKTMSAALLLTLPFWACAKDVTIIYTNDLHAHVEPYKVPWIADGKRDIGGWANITTMVKQEKAKNNATWFFDAGDYFTGPYISSLTKGKAIIDIMNTMSYDAVTIGNHEFDHGWDNTLLQLSQATFPIVQGNIFYQNSDKSFWDKPYTIIEKDGVKIGVIGLHGVVAFNDTVSAATRVGIEARDEVKWLQHYIDELNGKVDLTVALIHEGVPARQSSQGGTDVRRALDKDIQTAGQVKGLDVLITGHAHVGTPEPIKVGNTLILSTDSGGIDVGKLVLDYQEKPHQFTVKHFELKTLYADEWKPDPQTKQVIDGWNKQLDQLVQQVVTQSPVELTRAYGVSSPLGNLAADALLLAAGRSTQMALTNSGGIRNEIPAGAVSMGAVISTFPFPNELVTMDLTGKQLRSLMEHGAGLSNGVLQVSRGLEMKYDSSKPVGQRVVLFRLNGKPIDDTTVYHIVTNSFLADGGDGFVAFTEGQARNTSGGYYVSNAVVDYFKAGQKITDEQLNGQRVVDVKK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Subcellular localization

Localization: Periplasmic

Gene Ontology (GO)

GO:0016788 Catalysis of the hydrolysis of any ester bond.
GO:0009166 The chemical reactions and pathways resulting in the breakdown of nucleotides, any nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic-nucleotides (nucleoside cyclic phosphates).
GO:0046872 Binding to a metal ion.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0008253 Catalysis of the reaction: a 5'-ribonucleotide + H2O = a ribonucleoside + phosphate.
GO:0008768 Catalysis of the reaction: UDP-sugar + H2O = UMP + sugar 1-phosphate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

35 records

Show feature table

Start	End	DB	Term	Name
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
8	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
102	113	ProSitePatterns	PS00786	5'-nucleotidase signature 2.
102	113	InterPro	IPR006146	5'-Nucleotidase, conserved site
21	507	PANTHER	PTHR11575	5'-NUCLEOTIDASE-RELATED
21	507	InterPro	IPR006179	5'-Nucleotidase/apyrase
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
17	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
328	518	Gene3D	G3DSA:3.90.780.10	-
328	518	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
21	518	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
331	476	Pfam	PF02872	5'-nucleotidase, C-terminal domain
331	476	InterPro	IPR008334	5'-Nucleotidase, C-terminal
18	327	Gene3D	G3DSA:3.60.21.10	-
18	327	InterPro	IPR029052	Metallo-dependent phosphatase-like
18	326	FunFam	G3DSA:3.60.21.10:FF:000030	Trifunctional nucleotide phosphoesterase protein YfkN
325	514	SUPERFAMILY	SSF55816	5'-nucleotidase (syn. UDP-sugar hydrolase), C-terminal domain
325	514	InterPro	IPR036907	5'-Nucleotidase, C-terminal domain superfamily
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
21	39	PRINTS	PR01607	Apyrase family signature
21	39	InterPro	IPR006179	5'-Nucleotidase/apyrase
380	403	PRINTS	PR01607	Apyrase family signature
380	403	InterPro	IPR006179	5'-Nucleotidase/apyrase
450	469	PRINTS	PR01607	Apyrase family signature
450	469	InterPro	IPR006179	5'-Nucleotidase/apyrase
200	217	PRINTS	PR01607	Apyrase family signature
200	217	InterPro	IPR006179	5'-Nucleotidase/apyrase
235	258	PRINTS	PR01607	Apyrase family signature
235	258	InterPro	IPR006179	5'-Nucleotidase/apyrase
24	252	Pfam	PF00149	Calcineurin-like phosphoesterase
24	252	InterPro	IPR004843	Calcineurin-like phosphoesterase domain, ApaH type
21	326	SUPERFAMILY	SSF56300	Metallo-dependent phosphatases
21	326	InterPro	IPR029052	Metallo-dependent phosphatase-like
23	296	CDD	cd00845	MPP_UshA_N_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 · P2Rank

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

Pocket 1 P2Rank #1

0.887

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Surrounding area

Pocket 2 P2Rank #2

0.712

Likely same site as FPocket 1 4.4 Å 21 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.336

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Surrounding area

Pocket 4 P2Rank #4

0.094

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Surrounding area

Pocket 5 P2Rank #5

0.055

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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 #1

0.692 Unusual size

Likely same site as P2Rank 2 4.4 Å 21 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #12

0.415

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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

0.828

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Surrounding area

Pocket 2 P2Rank #2

0.813

Likely same site as FPocket 1 4.1 Å 20 shared residues 95% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.27

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Surrounding area

Pocket 4 P2Rank #4

0.186

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Surrounding area

Pocket 5 P2Rank #5

0.019

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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 #7

0.823

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Surrounding area

Pocket 2 FPocket #6

0.613

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Surrounding area

Pocket 3 FPocket #1

0.541 Unusual size

Likely same site as P2Rank 2 4.1 Å 20 shared residues 95% of smaller site

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Surrounding area

Pocket 4 FPocket #8

0.351

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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_A0A0H3GLG5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3240	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.

167 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 117 records from similar proteins

Structural ligands 17 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0XE PDB via homolog 446.4 Da · LogP 0.14 · TPSA 187.1 Open detail RCSB PDB

0YQ PDB via homolog Detail RCSB PDB

A12 PDB via homolog Detail RCSB PDB

ADN PDB via homolog Detail RCSB PDB

CTN 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
0XE RCSB PDB	4H2B	P21589	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]…`
0YQ RCSB PDB	4H1Y	P21589	473.4 Da LogP -5.14 TPSA 240.6	2 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
A12 RCSB PDB	3ZU0	P44569	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADN RCSB PDB	4H2F	P21589	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)…`
CTN RCSB PDB	3IVE	A0A0H2VD83	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
KYK RCSB PDB	6S7F	P21589	515.4 Da LogP 0.39 TPSA 209.4	3 viol.	✓ Clean	`c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H…`
KYW RCSB PDB	6S7H	P21589	563.8 Da LogP 1.07 TPSA 200.6	2 viol.	✓ Clean	`CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H](…`
NYW RCSB PDB	6TVX	P21589	440.2 Da LogP -2.05 TPSA 249.4	2 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
NYZ RCSB PDB	6TW0	P21589	441.2 Da LogP -2.34 TPSA 243.3	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C…`
O02 RCSB PDB	6TWA	P21589	455.3 Da LogP -2.35 TPSA 261.4	2 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
O05 RCSB PDB	6TWF	P21589	510.4 Da LogP -3.25 TPSA 243.2	3 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…`
O1T RCSB PDB	6XUQ	P21589	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]…`
OO2 RCSB PDB	6YE1	P21589	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COC…`
OO5 RCSB PDB	6YE2	P21589	463.8 Da LogP 0.61 TPSA 172.1	✓ Ro5	✓ Clean	`c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)C…`
QCQ RCSB PDB	6Z9B	P21589	551.8 Da LogP 2.03 TPSA 189.1	1 viol.	✓ Clean	`c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@H]([C…`
THM RCSB PDB	2Z1A	Q5SIP1	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
URI RCSB PDB	3IVD	A0A0H2VD83	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`

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
CHEMBL4471306 ChEMBL	P21589	10.96 ~0.0 nM	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5431118 ChEMBL	P21589	10.89 ~0.0 nM	537.9 Da LogP 0.95 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…`
CHEMBL4749428 ChEMBL	P21589	10.57 ~0.0 nM	527.8 Da LogP 0.79 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
CHEMBL4776758 ChEMBL	P21589	10.55 ~0.0 nM	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4740465 ChEMBL	P21589	10.51 ~0.0 nM	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4746184 ChEMBL	P21589	10.51 ~0.0 nM	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4797225 ChEMBL	P21589	10.49 ~0.0 nM	580.8 Da LogP 2.35 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4743437 ChEMBL	P21589	10.35 ~0.0 nM	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4790144 ChEMBL	P21589	10.28 ~0.1 nM	549.8 Da LogP 1.05 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4c…`
CHEMBL4745002 ChEMBL	P21589	10.24 ~0.1 nM	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL4784155 ChEMBL	P21589	10.15 ~0.1 nM	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5984330 ChEMBL	P21589	10.13 ~0.1 nM	574.3 Da LogP 1.15 TPSA 172.5	2 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(C4)OCc4…`
CHEMBL4777161 ChEMBL	P21589	10.02 ~0.1 nM	581.8 Da LogP 1.75 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL5929751 ChEMBL	P21589	9.96 ~0.1 nM	503.9 Da LogP 1.02 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCCC5)…`
CHEMBL4753354 ChEMBL	P21589	9.92 ~0.1 nM	541.8 Da LogP 0.81 TPSA 200.6	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL5786397 ChEMBL	P21589	9.89 ~0.1 nM	567.9 Da LogP 0.96 TPSA 172.5	2 viol.	✓ Clean	`COc1ccc2c(c1)CCC21CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[…`
CHEMBL4758486 ChEMBL	P21589	9.82 ~0.2 nM	543.8 Da LogP 1.79 TPSA 180.4	1 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4763896 ChEMBL	P21589	9.82 ~0.2 nM	529.8 Da LogP 1.77 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
CHEMBL4744502 ChEMBL	P21589	9.70 ~0.2 nM	527.8 Da LogP 0.79 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL4764985 ChEMBL	P21589	9.66 ~0.2 nM	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc…`
CHEMBL5867535 ChEMBL	P21589	9.60 ~0.3 nM	555.9 Da LogP 1.09 TPSA 163.3	1 viol.	✓ Clean	`O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…`
CHEMBL4780231 ChEMBL	P21589	9.52 ~0.3 nM	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(…`
CHEMBL4788910 ChEMBL	P21589	9.52 ~0.3 nM	549.8 Da LogP 1.05 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5956909 ChEMBL	P21589	9.52 ~0.3 nM	542.0 Da LogP 2.17 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6017169 ChEMBL	P21589	9.52 ~0.3 nM	516.0 Da LogP 1.27 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5624492 ChEMBL	P21589	9.50 ~0.3 nM	583.8 Da LogP 1.10 TPSA 209.8	2 viol.	✓ Clean	`CN(Cc1ccccc1F)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO…`
CHEMBL4748647 ChEMBL	P21589	9.40 ~0.4 nM	529.8 Da LogP 1.77 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL4791237 ChEMBL	P21589	9.40 ~0.4 nM	551.8 Da LogP 0.94 TPSA 218.6	3 viol.	✓ Clean	`O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5818615 ChEMBL	P21589	9.40 ~0.4 nM	542.0 Da LogP 1.80 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081267 ChEMBL	P21589	9.36 ~0.4 nM	849.6 Da LogP 2.48 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5083600 ChEMBL	P21589	9.36 ~0.4 nM	802.6 Da LogP 2.63 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5403339 ChEMBL	P21589	9.30 ~0.5 nM	557.9 Da LogP 0.63 TPSA 203.1	2 viol.	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(…`
CHEMBL5811144 ChEMBL	P21589	9.30 ~0.5 nM	602.0 Da LogP 0.23 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL4752114 ChEMBL	P21589	9.29 ~0.5 nM	507.9 Da LogP 0.36 TPSA 192.3	3 viol.	✓ Clean	`C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(…`
CHEMBL5074970 ChEMBL	P21589	9.29 ~0.5 nM	849.8 Da LogP 4.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4743237 ChEMBL	P21589	9.28 ~0.5 nM	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl…`
CHEMBL4757563 ChEMBL	P21589	9.28 ~0.5 nM	589.9 Da LogP 1.56 TPSA 200.6	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4786598 ChEMBL	P21589	9.24 ~0.6 nM	523.9 Da LogP -0.67 TPSA 212.5	3 viol.	✓ Clean	`O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…`
CHEMBL4748576 ChEMBL	P21589	9.22 ~0.6 nM	539.4 Da LogP 1.26 TPSA 198.4	2 viol.	✓ Clean	`COCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…`
CHEMBL5415675 ChEMBL	P21589	9.22 ~0.6 nM	573.9 Da LogP -0.55 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5902623 ChEMBL	P21589	9.22 ~0.6 nM	542.0 Da LogP 1.66 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5904355 ChEMBL	P21589	9.22 ~0.6 nM	598.4 Da LogP 3.08 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6011116 ChEMBL	P21589	9.22 ~0.6 nM	579.0 Da LogP 1.94 TPSA 177.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5078828 ChEMBL	P21589	9.20 ~0.6 nM	809.8 Da LogP 0.56 TPSA 263.9	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5080841 ChEMBL	P21589	9.17 ~0.7 nM	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4746820 ChEMBL	P21589	9.15 ~0.7 nM	501.8 Da LogP 0.26 TPSA 209.4	3 viol.	✓ Clean	`CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)…`
CHEMBL4750588 ChEMBL	P21589	9.15 ~0.7 nM	563.8 Da LogP 1.61 TPSA 209.4	3 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL5563097 ChEMBL	P21589	9.13 ~0.7 nM	546.4 Da LogP 1.70 TPSA 196.5	2 viol.	✓ Clean	`C[C@H](Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP…`
CHEMBL4761534 ChEMBL	P21589	9.10 ~0.8 nM	531.8 Da LogP 0.61 TPSA 198.4	2 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H…`
CHEMBL5417110 ChEMBL	P21589	9.10 ~0.8 nM	572.0 Da LogP 1.09 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5874964 ChEMBL	P21589	9.10 ~0.8 nM	582.0 Da LogP 2.57 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5932150 ChEMBL	P21589	9.10 ~0.8 nM	528.0 Da LogP 1.64 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6032196 ChEMBL	P21589	9.10 ~0.8 nM	582.0 Da LogP 2.57 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5086866 ChEMBL	P21589	9.07 ~0.9 nM	781.8 Da LogP 1.66 TPSA 235.0	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO/N=c2/ccn([C…`
CHEMBL4741516 ChEMBL	P21589	9.05 ~0.9 nM	515.8 Da LogP 1.01 TPSA 180.4	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CCC…`
CHEMBL5076916 ChEMBL	P21589	9.05 ~0.9 nM	737.8 Da LogP 2.18 TPSA 208.8	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cc1ccc(CO/N=c2/ccn([C@@H]3O…`
CHEMBL5915270 ChEMBL	P21589	9.05 ~0.9 nM	614.0 Da LogP 3.04 TPSA 152.3	2 viol.	✓ Clean	`O=P(O)(COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc…`
CHEMBL5953037 ChEMBL	P21589	9.05 ~0.9 nM	528.0 Da LogP 1.41 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL4751244 ChEMBL	P21589	9.02 ~1.0 nM	507.9 Da LogP 0.62 TPSA 181.3	2 viol.	✓ Clean	`COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc3…`
CHEMBL4788790 ChEMBL	P21589	9.00 ~1.0 nM	537.9 Da LogP -0.02 TPSA 201.5	3 viol.	✓ Clean	`COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)n…`
CHEMBL5398515 ChEMBL	P21589	9.00 ~1.0 nM	531.9 Da LogP 0.24 TPSA 203.1	2 viol.	✓ Clean	`CC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)…`
CHEMBL5409033 ChEMBL	P21589	9.00 ~1.0 nM	622.0 Da LogP 2.44 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5419527 ChEMBL	P21589	9.00 ~1.0 nM	608.0 Da LogP 1.88 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5435185 ChEMBL	P21589	9.00 ~1.0 nM	545.9 Da LogP 0.70 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5744820 ChEMBL	P21589	9.00 ~1.0 nM	544.0 Da LogP 0.39 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5749222 ChEMBL	P21589	9.00 ~1.0 nM	564.0 Da LogP 2.43 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5807648 ChEMBL	P21589	9.00 ~1.0 nM	587.0 Da LogP 0.45 TPSA 206.4	2 viol.	Alert	`C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCC3)cc2)(C(=O…`
CHEMBL5830846 ChEMBL	P21589	9.00 ~1.0 nM	578.0 Da LogP 2.99 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5841536 ChEMBL	P21589	9.00 ~1.0 nM	513.9 Da LogP 1.39 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5862626 ChEMBL	P21589	9.00 ~1.0 nM	586.0 Da LogP 1.48 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5901745 ChEMBL	P21589	9.00 ~1.0 nM	558.0 Da LogP 0.63 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5913187 ChEMBL	P21589	9.00 ~1.0 nM	588.0 Da LogP -0.30 TPSA 200.6	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5954987 ChEMBL	P21589	9.00 ~1.0 nM	558.0 Da LogP 0.63 TPSA 163.3	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5959508 ChEMBL	P21589	9.00 ~1.0 nM	598.4 Da LogP 3.08 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6040545 ChEMBL	P21589	9.00 ~1.0 nM	578.0 Da LogP 2.47 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL6040621 ChEMBL	P21589	9.00 ~1.0 nM	501.9 Da LogP 1.25 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5084248 ChEMBL	P21589	8.97 ~1.1 nM	791.7 Da LogP 2.89 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4755101 ChEMBL	P21589	8.96 ~1.1 nM	563.8 Da LogP 1.93 TPSA 180.4	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4Cc5…`
CHEMBL5404795 ChEMBL	P21589	8.96 ~1.1 nM	545.9 Da LogP 0.34 TPSA 180.4	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL6025425 ChEMBL	P21589	8.96 ~1.1 nM	501.9 Da LogP 0.88 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081442 ChEMBL	P21589	8.94 ~1.1 nM	741.7 Da LogP 2.01 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5845965 ChEMBL	P21589	8.92 ~1.2 nM	513.9 Da LogP 1.02 TPSA 143.1	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5081604 ChEMBL	P21589	8.90 ~1.3 nM	791.7 Da LogP 2.89 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4759136 ChEMBL	P21589	8.89 ~1.3 nM	586.2 Da LogP 2.68 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL4782655 ChEMBL	P21589	8.89 ~1.3 nM	590.9 Da LogP 0.95 TPSA 213.5	2 viol.	✓ Clean	`CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(…`
CHEMBL4784951 ChEMBL	P21589	8.89 ~1.3 nM	507.9 Da LogP 0.36 TPSA 192.3	3 viol.	✓ Clean	`CC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)n…`
CHEMBL4793370 ChEMBL	P21589	8.89 ~1.3 nM	552.8 Da LogP 1.99 TPSA 186.3	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(OCc4c…`
CHEMBL4796737 ChEMBL	P21589	8.89 ~1.3 nM	529.4 Da LogP 0.70 TPSA 209.4	3 viol.	✓ Clean	`Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…`
CHEMBL4753731 ChEMBL	P21589	8.85 ~1.4 nM	565.4 Da LogP 1.56 TPSA 209.4	3 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL4763785 ChEMBL	P21589	8.82 ~1.5 nM	607.5 Da LogP 2.96 TPSA 189.2	1 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…`
CHEMBL5915147 ChEMBL	P21589	8.82 ~1.5 nM	573.1 Da LogP 1.57 TPSA 155.1	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL4748342 ChEMBL	P21589	8.80 ~1.6 nM	565.8 Da LogP 2.59 TPSA 189.1	1 viol.	✓ Clean	`C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…`
CHEMBL5079813 ChEMBL	P21589	8.80 ~1.6 nM	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5094601 ChEMBL	P21589	8.79 ~1.6 nM	758.2 Da LogP 2.53 TPSA 208.7	2 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL4776829 ChEMBL	P21589	8.77 ~1.7 nM	499.7 Da LogP 0.01 TPSA 209.4	2 viol.	✓ Clean	`O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…`
CHEMBL5393743 ChEMBL	P21589	8.77 ~1.7 nM	517.9 Da LogP -0.15 TPSA 203.1	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL5423764 ChEMBL	P21589	8.77 ~1.7 nM	560.0 Da LogP 1.09 TPSA 189.2	2 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…`
CHEMBL6029916 ChEMBL	P21589	8.77 ~1.7 nM	516.0 Da LogP 1.64 TPSA 151.8	1 viol.	✓ Clean	`C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…`
CHEMBL5076275 ChEMBL	P21589	8.75 ~1.8 nM	766.8 Da LogP 0.97 TPSA 251.8	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`
CHEMBL5089752 ChEMBL	P21589	8.75 ~1.8 nM	837.9 Da LogP 1.34 TPSA 263.9	3 viol.	✓ Clean	`CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…`

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
ZINC105469665 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC1078621 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC12336757 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12336758 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC13424717 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC13527614 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC1531663 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC16969357 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC1857524400 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC199027146 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
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`
ZINC2049252024 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
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`
ZINC219330894 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC2583632 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC29548527 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC29548531 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
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]…`
ZINC34114798 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…`
ZINC3795098 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…`
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`
ZINC3830623 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC3830624 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3873852 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855 ZINC	1.000	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3943903 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC3978018 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1`
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`
ZINC43465415 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…`
ZINC4349038 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC4349042 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…`
ZINC521840097 ZINC	1.000	446.4 Da LogP 0.14 TPSA 187.1	1 viol.	Alert	`O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…`
ZINC6091575 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6234828 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6524892 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
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`
ZINC895248 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
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`
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]…`

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 A0A0H3GLG5

Chemistry

ChEMBL CHEMBL4471306 ChEMBL CHEMBL5431118 ChEMBL CHEMBL4749428 ChEMBL CHEMBL4776758 ChEMBL CHEMBL4740465 ChEMBL CHEMBL4746184 ChEMBL CHEMBL4797225 ChEMBL CHEMBL4743437 ChEMBL CHEMBL4790144 ChEMBL CHEMBL4745002 ChEMBL CHEMBL4784155 ChEMBL CHEMBL5984330 ChEMBL CHEMBL4777161 ChEMBL CHEMBL5929751 ChEMBL CHEMBL4753354 ChEMBL CHEMBL5786397 ChEMBL CHEMBL4758486 ChEMBL CHEMBL4763896 ChEMBL CHEMBL4744502 ChEMBL CHEMBL4764985 ChEMBL CHEMBL5867535 ChEMBL CHEMBL4780231 ChEMBL CHEMBL4788910 ChEMBL CHEMBL5956909 ChEMBL CHEMBL6017169 ChEMBL CHEMBL5624492 ChEMBL CHEMBL4748647 ChEMBL CHEMBL4791237 ChEMBL CHEMBL5818615 ChEMBL CHEMBL5081267 ChEMBL CHEMBL5083600 ChEMBL CHEMBL5403339 ChEMBL CHEMBL5811144 ChEMBL CHEMBL4752114 ChEMBL CHEMBL5074970 ChEMBL CHEMBL4743237 ChEMBL CHEMBL4757563 ChEMBL CHEMBL4786598 ChEMBL CHEMBL4748576 ChEMBL CHEMBL5415675 ChEMBL CHEMBL5902623 ChEMBL CHEMBL5904355 ChEMBL CHEMBL6011116 ChEMBL CHEMBL5078828 ChEMBL CHEMBL5080841 ChEMBL CHEMBL4746820 ChEMBL CHEMBL4750588 ChEMBL CHEMBL5563097 ChEMBL CHEMBL4761534 ChEMBL CHEMBL5417110 ChEMBL CHEMBL5874964 ChEMBL CHEMBL5932150 ChEMBL CHEMBL6032196 ChEMBL CHEMBL5086866 ChEMBL CHEMBL4741516 ChEMBL CHEMBL5076916 ChEMBL CHEMBL5915270 ChEMBL CHEMBL5953037 ChEMBL CHEMBL4751244 ChEMBL CHEMBL4788790 ChEMBL CHEMBL5398515 ChEMBL CHEMBL5409033 ChEMBL CHEMBL5419527 ChEMBL CHEMBL5435185 ChEMBL CHEMBL5744820 ChEMBL CHEMBL5749222 ChEMBL CHEMBL5807648 ChEMBL CHEMBL5830846 ChEMBL CHEMBL5841536 ChEMBL CHEMBL5862626 ChEMBL CHEMBL5901745 ChEMBL CHEMBL5913187 ChEMBL CHEMBL5954987 ChEMBL CHEMBL5959508 ChEMBL CHEMBL6040545 ChEMBL CHEMBL6040621 ChEMBL CHEMBL5084248 ChEMBL CHEMBL4755101 ChEMBL CHEMBL5404795 ChEMBL CHEMBL6025425 ChEMBL CHEMBL5081442 ChEMBL CHEMBL5845965 ChEMBL CHEMBL5081604 ChEMBL CHEMBL4759136 ChEMBL CHEMBL4782655 ChEMBL CHEMBL4784951 ChEMBL CHEMBL4793370 ChEMBL CHEMBL4796737 ChEMBL CHEMBL4753731 ChEMBL CHEMBL4763785 ChEMBL CHEMBL5915147 ChEMBL CHEMBL4748342 ChEMBL CHEMBL5079813 ChEMBL CHEMBL5094601 ChEMBL CHEMBL4776829 ChEMBL CHEMBL5393743 ChEMBL CHEMBL5423764 ChEMBL CHEMBL6029916 ChEMBL CHEMBL5076275 ChEMBL CHEMBL5089752