KpATCC43816 Protein target profile

adenosine deaminase

Accession: VK055_0519

Gene: AIK79142.1 add 3D evidence: AlphaFold DB model + ColabFold model Metabolism 2 reactions UniProt A0A0H3GP55

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Length 333

Pocket druggability (P2Rank · AlphaFold DB model) 0.811

Metabolic reactions 2

Chokepoint No

Direct ligand evidence 0 162 total records

Functional annotation 0 EC 3 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.81, FPocket 0.87). Use the 3D pocket comparison to verify whether they identify the same site. Central metabolic position More central than 88.5% of genes in this genome. No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Review the complete evidence below

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 (%): 43.86 Lower values reduce human off-target concern.
Human E-value: 5.36e-06
Gut microbiome similarity: 2.6% 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: 97.96 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) 0.811

Structure A0A0H3GP55

Pocket Pocket 1

Druggability (FPocket) 0.869

Structure A0A0H3GP55

Pocket Pocket 2

ColabFold model

P2Rank 0.865 · Pocket 1

FPocket 0.746 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 124 / 4744 genomes with a hit

Prevalence 2.6%

Metabolic context

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

Explore metabolic network

Metabolic context: more central than 88.5% of genes in this genome.

Relative network centrality 88.5% more central than 88.5% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MIDSSLPLTDIHRHLDGNIRAQTILDLGREFNIALPATTLDTLRPHVQVTSLEPDLVSFLAKLDWGVKVLASLEACRRVAYENVEDAARNGLHYVELRFSPRYMAMTHRLPVDGVVEAVIAGVQEGCRDFQVDARLIGILSRTFGEAACQEELAALLAHREGITALDLAGDELGFPGTLFRNHFNQARDAGWHITVHAGEAAGPESIWQAIRELGAERIGHGVKAVEDPALMDYLAEHRIGIESCLTSNVQTSTVASLAQHPLKQFLEHGVLASLNTDDPAVQGVDIIHEYTVAAPAAGLSREQIRQAQINGLTLAFLGEQEKAALIQRVAKG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0019239 Catalysis of the removal of an amino group from a substrate, producing a substituted or nonsubstituted ammonia (NH4+/NH2R).
GO:0009168 The chemical reactions and pathways resulting in the formation of purine ribonucleoside monophosphate, a compound consisting of a purine base linked to a ribose sugar esterified with phosphate on the sugar.
GO:0004000 Catalysis of the reaction: adenosine + H2O = inosine + NH4+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
6	330	CDD	cd01320	ADA
6	330	InterPro	IPR006330	Adenosine/adenine deaminase
2	332	Gene3D	G3DSA:3.20.20.140	-
5	326	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
5	326	InterPro	IPR032466	Metal-dependent hydrolase
7	332	Pfam	PF00962	Adenosine deaminase
7	332	InterPro	IPR001365	Adenosine deaminase domain
1	331	Hamap	MF_00540	Adenosine deaminase [add].
1	331	InterPro	IPR028893	Adenosine deaminase
274	280	ProSitePatterns	PS00485	Adenosine and AMP deaminase signature.
274	280	InterPro	IPR006650	Adenosine/AMP deaminase active site
1	333	FunFam	G3DSA:3.20.20.140:FF:000009	Adenosine deaminase
4	331	PANTHER	PTHR11409	ADENOSINE DEAMINASE
4	331	InterPro	IPR006330	Adenosine/adenine deaminase
6	330	NCBIfam	TIGR01430	adenosine deaminase

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

0.811

Likely same site as FPocket 2 0.8 Å 21 shared residues 100% of smaller site

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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 #2

0.869

Likely same site as P2Rank 1 0.8 Å 21 shared residues 100% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:200-200 Proton donor

UniProt: Binding site:12-12

UniProt: Binding site:14-14

UniProt: Binding site:16-16

UniProt: Binding site:170-170

UniProt: Binding site:197-197

UniProt: Binding site:278-278

UniProt: Binding site:279-279

UniProt: Site:221-221 Important for catalytic activity

Residue sets

UniProt: Active site:200-200 Proton donor

UniProt: Binding site:12-12

UniProt: Binding site:14-14

UniProt: Binding site:16-16

UniProt: Binding site:170-170

UniProt: Binding site:197-197

UniProt: Binding site:278-278

UniProt: Binding site:279-279

UniProt: Site:221-221 Important for catalytic activity

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_A0A0H3GP55	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0519	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.

162 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 112 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3D1 PDB via homolog 251.2 Da · LogP -0.95 · TPSA 119.3 Open detail RCSB PDB

9DI PDB via homolog Detail RCSB PDB

ADE PDB via homolog Detail RCSB PDB

CXS PDB via homolog Detail RCSB PDB

DCF 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
3D1 RCSB PDB	3IAR	P00813	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N`
9DI RCSB PDB	3KM8	P03958	267.2 Da LogP -1.59 TPSA 131.5	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C…`
ADE RCSB PDB	3RYS	A1R3U3	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
CXS RCSB PDB	6N91	Q9KNI7	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
DCF RCSB PDB	1A4L	P03958	268.3 Da LogP -1.18 TPSA 112.1	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]…`
FR2 RCSB PDB	1NDW	P56658	259.3 Da LogP 1.15 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](CO)n2cc(nc2)C(=O)N`
FR3 RCSB PDB	1NDY	P56658	309.4 Da LogP 2.30 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CC[C@H](CO)n3cc(nc3)C(=O)N`
FRK RCSB PDB	1WXY	P56658	382.5 Da LogP 5.41 TPSA 82.5	1 viol.	✓ Clean	`CCCCCC(=O)Nc1nc(c(s1)c2ccc(cc2)O)c3ccc(cc3)O`
FRL RCSB PDB	1WXZ	P56658	424.9 Da LogP 4.00 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc…`
HPR RCSB PDB	1UIO	P03958	270.2 Da LogP -2.19 TPSA 131.2	✓ Ro5	✓ Clean	`c1nc2c(c(n1)O)NCN2[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PRH RCSB PDB	1A4M	P03958	271.3 Da LogP -2.83 TPSA 133.6	✓ Ro5	✓ Clean	`c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)…`
PUR RCSB PDB	1FKW	P03958	253.2 Da LogP -2.14 TPSA 114.8	✓ Ro5	✓ Clean	`c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](…`

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
CHEMBL1651377 ChEMBL	P00813	11.00 ~0.0 nM	282.3 Da LogP -1.73 TPSA 132.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)[C@H](O)…`
CHEMBL284483 ChEMBL	P56658	11.00 ~0.0 nM	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
CHEMBL604966 ChEMBL	P00813	11.00 ~0.0 nM	283.3 Da LogP -0.98 TPSA 120.3	✓ Ro5	✓ Clean	`OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]…`
CHEMBL1651379 ChEMBL	P56658	10.28 ~0.1 nM	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1`
CHEMBL363042 ChEMBL	P56658	9.89 ~0.1 nM	275.4 Da LogP 3.55 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL190239 ChEMBL	P56658	9.55 ~0.3 nM	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5864154 ChEMBL	P00813	9.40 ~0.4 nM	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c…`
CHEMBL190495 ChEMBL	P56658	9.33 ~0.5 nM	289.4 Da LogP 3.94 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL5818178 ChEMBL	P00813	9.30 ~0.5 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL42063 ChEMBL	P56658	9.29 ~0.5 nM	325.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL4202457 ChEMBL	P56658	9.22 ~0.6 nM	376.3 Da LogP 2.73 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc21`
CHEMBL5755688 ChEMBL	P00813	9.22 ~0.6 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL6005828 ChEMBL	P00813	9.22 ~0.6 nM	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2n…`
CHEMBL5813207 ChEMBL	P00813	9.15 ~0.7 nM	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c2n…`
CHEMBL6000417 ChEMBL	P00813	9.15 ~0.7 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n2…`
CHEMBL295003 ChEMBL	P56658	9.12 ~0.8 nM	325.4 Da LogP 2.74 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL295417 ChEMBL	P56658	9.05 ~0.9 nM	311.4 Da LogP 2.35 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL5868228 ChEMBL	P00813	9.05 ~0.9 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6059148 ChEMBL	P00813	9.05 ~0.9 nM	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C3(O)CCC3)n2)c2cccc…`
CHEMBL6063238 ChEMBL	P00813	9.05 ~0.9 nM	508.5 Da LogP 3.62 TPSA 138.4	1 viol.	✓ Clean	`CCOc1ccccc1CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(…`
CHEMBL43742 ChEMBL	P56658	9.02 ~1.0 nM	339.4 Da LogP 3.13 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL1181766 ChEMBL	P56658	9.00 ~1.0 nM	263.3 Da LogP 1.74 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5805964 ChEMBL	P00813	9.00 ~1.0 nM	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ccc(C(F)(F)F)cn1)(c1ccccc1)n1ncc…`
CHEMBL5911082 ChEMBL	P00813	9.00 ~1.0 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-…`
EH9 ChEMBL	P00813	9.00 ~1.0 nM	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N`
CHEMBL418074 ChEMBL	P56658	8.99 ~1.0 nM	311.4 Da LogP 2.27 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1`
CHEMBL4210264 ChEMBL	P56658	8.96 ~1.1 nM	365.4 Da LogP 2.98 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)…`
CHEMBL5879972 ChEMBL	P00813	8.96 ~1.1 nM	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c…`
CHEMBL5785869 ChEMBL	P00813	8.92 ~1.2 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5884259 ChEMBL	P00813	8.92 ~1.2 nM	530.6 Da LogP 2.90 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@](C)(O)CC1)n1nc…`
CHEMBL50378 ChEMBL	P56658	8.89 ~1.3 nM	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL5983193 ChEMBL	P00813	8.89 ~1.3 nM	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc…`
CHEMBL6004227 ChEMBL	P00813	8.89 ~1.3 nM	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc…`
CHEMBL5780320 ChEMBL	P00813	8.85 ~1.4 nM	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc…`
CHEMBL5956235 ChEMBL	P00813	8.85 ~1.4 nM	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2)c2ccccc2)c2nc(-c3…`
CHEMBL5783482 ChEMBL	P00813	8.82 ~1.5 nM	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2F)c2ccccc2)c2nc(-c…`
CHEMBL5972430 ChEMBL	P00813	8.82 ~1.5 nM	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4c…`
CHEMBL4207346 ChEMBL	P56658	8.80 ~1.6 nM	315.4 Da LogP 2.10 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc21`
CHEMBL5759921 ChEMBL	P00813	8.80 ~1.6 nM	494.5 Da LogP 3.23 TPSA 138.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5997347 ChEMBL	P00813	8.80 ~1.6 nM	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2…`
CHEMBL5809185 ChEMBL	P00813	8.77 ~1.7 nM	504.5 Da LogP 0.97 TPSA 167.8	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1…`
CHEMBL5895135 ChEMBL	P00813	8.77 ~1.7 nM	514.6 Da LogP 3.14 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)NCCC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL4204605 ChEMBL	P56658	8.74 ~1.8 nM	408.5 Da LogP 2.64 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)NC2CCCC2)c1)n1cnc…`
CHEMBL4216271 ChEMBL	P56658	8.74 ~1.8 nM	368.4 Da LogP 1.66 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N(C)C)c1)n1cnc2c(…`
CHEMBL5998906 ChEMBL	P00813	8.74 ~1.8 nM	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc2c1…`
CHEMBL4206823 ChEMBL	P56658	8.72 ~1.9 nM	303.4 Da LogP 2.69 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21`
CHEMBL4208941 ChEMBL	P56658	8.72 ~1.9 nM	375.4 Da LogP 2.42 TPSA 115.6	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N…`
CHEMBL5785714 ChEMBL	P00813	8.72 ~1.9 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1n…`
CHEMBL5788860 ChEMBL	P00813	8.72 ~1.9 nM	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5894696 ChEMBL	P00813	8.72 ~1.9 nM	516.6 Da LogP 2.51 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@@H](O)CC1)n1ncc…`
CHEMBL5767359 ChEMBL	P00813	8.70 ~2.0 nM	528.6 Da LogP 3.07 TPSA 155.5	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@@H](NC(=O)[C@@](C)(c2ccccc2)n…`
CHEMBL5941353 ChEMBL	P00813	8.70 ~2.0 nM	548.5 Da LogP 4.12 TPSA 138.4	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2OC(F)(F)F)c2ccccc2…`
CHEMBL5958825 ChEMBL	P00813	8.70 ~2.0 nM	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211702 ChEMBL	P56658	8.68 ~2.1 nM	331.4 Da LogP 2.59 TPSA 89.8	✓ Ro5	✓ Clean	`CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1`
CHEMBL5863520 ChEMBL	P00813	8.68 ~2.1 nM	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1cccc(C(F)(F)F)n1)(c1ccccc1)n1ncc…`
CHEMBL4203116 ChEMBL	P56658	8.66 ~2.2 nM	394.5 Da LogP 2.20 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N2CCCC2)c1)n1cnc2…`
CHEMBL4214254 ChEMBL	P56658	8.66 ~2.2 nM	355.4 Da LogP 1.75 TPSA 116.1	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5787523 ChEMBL	P00813	8.66 ~2.2 nM	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL6039461 ChEMBL	P00813	8.66 ~2.2 nM	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)[C@H](c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco…`
CHEMBL6051107 ChEMBL	P00813	8.66 ~2.2 nM	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1cccc(F)n1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL4204068 ChEMBL	P56658	8.64 ~2.3 nM	374.4 Da LogP 3.03 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N…`
CHEMBL5814876 ChEMBL	P00813	8.64 ~2.3 nM	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)N[C@H]1CC[C@@](C)(O)CC1)(c1ccccc1)n1…`
CHEMBL6029118 ChEMBL	P00813	8.64 ~2.3 nM	474.5 Da LogP 0.96 TPSA 158.6	1 viol.	✓ Clean	`C[C@](C(=O)NCC1(O)COC1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL5795227 ChEMBL	P00813	8.62 ~2.4 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5974781 ChEMBL	P00813	8.62 ~2.4 nM	479.5 Da LogP 2.79 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL5968574 ChEMBL	P00813	8.60 ~2.5 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL4209345 ChEMBL	P56658	8.59 ~2.6 nM	380.5 Da LogP 3.09 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)…`
CHEMBL5961666 ChEMBL	P00813	8.59 ~2.6 nM	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(F)cc2)c2ccccc2)c2nc(…`
CHEMBL4216791 ChEMBL	P56658	8.57 ~2.7 nM	354.4 Da LogP 1.32 TPSA 119.0	✓ Ro5	✓ Clean	`CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5955399 ChEMBL	P00813	8.57 ~2.7 nM	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NC[C@@H]1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211824 ChEMBL	P56658	8.54 ~2.9 nM	340.4 Da LogP 1.06 TPSA 132.9	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(N)=O)c1)n1cnc2c(N)nc…`
CHEMBL5851835 ChEMBL	P00813	8.54 ~2.9 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6013260 ChEMBL	P00813	8.54 ~2.9 nM	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2c1n…`
CHEMBL5793666 ChEMBL	P00813	8.52 ~3.0 nM	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c…`
CHEMBL6024815 ChEMBL	P00813	8.52 ~3.0 nM	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5764390 ChEMBL	P00813	8.49 ~3.2 nM	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL5866515 ChEMBL	P00813	8.49 ~3.2 nM	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5828556 ChEMBL	P00813	8.48 ~3.3 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL6020132 ChEMBL	P00813	8.48 ~3.3 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL5810714 ChEMBL	P00813	8.47 ~3.4 nM	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
FR6 ChEMBL	P03958	8.44 ~3.6 nM	323.4 Da LogP 2.69 TPSA 81.1	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N…`
CHEMBL5915858 ChEMBL	P00813	8.43 ~3.7 nM	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL81390 ChEMBL	P56658	8.43 ~3.7 nM	275.4 Da LogP 2.08 TPSA 89.8	✓ Ro5	✓ Clean	`CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL127469 ChEMBL	P56658	8.42 ~3.8 nM	293.4 Da LogP 2.26 TPSA 107.5	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c(N)ncnc21`
CHEMBL5781383 ChEMBL	P00813	8.42 ~3.8 nM	447.5 Da LogP 2.01 TPSA 150.2	✓ Ro5	✓ Clean	`COC(=O)C1(n2ncc3c(NNC(=O)c4ccco4)nc(N)nc32)CCCc…`
CHEMBL5851174 ChEMBL	P00813	8.42 ~3.8 nM	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc…`
CHEMBL5851497 ChEMBL	P00813	8.42 ~3.8 nM	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCC2(O)COC2)c2ccccc2)c2n…`
CHEMBL6030281 ChEMBL	P00813	8.42 ~3.8 nM	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1(O)CCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5793140 ChEMBL	P00813	8.41 ~3.9 nM	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`CC1(O)CCC(NC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5878173 ChEMBL	P00813	8.41 ~3.9 nM	522.5 Da LogP 3.12 TPSA 147.6	2 viol.	✓ Clean	`CC(C(=O)NCc1ccc2c(c1)OCO2)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL5996832 ChEMBL	P00813	8.39 ~4.1 nM	470.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`CC(C(=O)NC1CCCCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL6036466 ChEMBL	P00813	8.39 ~4.1 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL6043910 ChEMBL	P00813	8.37 ~4.3 nM	488.5 Da LogP 1.27 TPSA 158.6	1 viol.	✓ Clean	`Cc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1n…`
CHEMBL5934409 ChEMBL	P00813	8.35 ~4.5 nM	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCC2(O)COC2)c2ccccc2)c2nc(-c…`
CHEMBL5961183 ChEMBL	P00813	8.35 ~4.5 nM	374.4 Da LogP 1.39 TPSA 143.1	✓ Ro5	✓ Clean	`NC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21`
CHEMBL4218202 ChEMBL	P56658	8.34 ~4.6 nM	327.4 Da LogP 1.46 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc21`
CHEMBL5843755 ChEMBL	P00813	8.34 ~4.6 nM	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL322906 ChEMBL	P56658	8.33 ~4.7 nM	294.4 Da LogP 2.86 TPSA 77.0	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21`
CHEMBL340297 ChEMBL	P00813	8.31 ~4.9 nM	481.0 Da LogP 4.30 TPSA 95.3	✓ Ro5	✓ Clean	`Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc…`
CHEMBL6001262 ChEMBL	P00813	8.31 ~4.9 nM	492.5 Da LogP 1.10 TPSA 158.6	1 viol.	✓ Clean	`CC(C(=O)NCC1(O)COC1)(c1ccccc1F)n1ncc2c1nc(N)n1n…`

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
ZINC1558334 ZINC	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614354 ZINC	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614355 ZINC	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614356 ZINC	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC2004372 ZINC	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC2382314577 ZINC	1.000	361.4 Da LogP -0.65 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)…`
ZINC36272175 ZINC	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3814313 ZINC	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4095697 ZINC	1.000	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
ZINC38364153 ZINC	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC12358753 ZINC	0.850	268.2 Da LogP -1.86 TPSA 133.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@@H](O)[C@@H…`
ZINC725327041 ZINC	0.822	268.2 Da LogP -0.40 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC1710230 ZINC	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC29565558 ZINC	0.762	284.3 Da LogP -1.27 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O`
ZINC1081236 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]…`
ZINC12958419 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC12958425 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H…`
ZINC13547961 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC16889920 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC2047403 ZINC	0.744	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	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2149654 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H…`
ZINC2169830 ZINC	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC241780 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3201876 ZINC	0.744	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	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178 ZINC	0.744	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	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3898168 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3898169 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@…`
ZINC3898170 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC3898171 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC3978047 ZINC	0.744	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	0.744	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	0.744	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	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4743784 ZINC	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@H…`
ZINC4743786 ZINC	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@…`
ZINC4743789 ZINC	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@@…`
ZINC4743790 ZINC	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@…`
ZINC4758489 ZINC	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H]…`
ZINC4758491 ZINC	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H…`
ZINC4758492 ZINC	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@H…`
ZINC4758493 ZINC	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@…`
ZINC6069213 ZINC	0.744	266.3 Da LogP -1.25 TPSA 113.5	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC72232916 ZINC	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC8580514 ZINC	0.744	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	0.744	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	0.744	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	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.

adenosine deaminase

Strong target candidate with converging metabolic, structural and chemical evidence.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry

Pathways