Protein target profile

VK055_2560

chaperone protein DnaK

Genome: KpATCC43816 Gene: AIK81157.1 dnaK 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GN02

Export view

Length 638

Pocket druggability 0.425

Direct ligand evidence 0 170 total records

Functional annotation 0 EC 5 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 0.42. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.92. 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 (%): 65.873 Lower values reduce human off-target concern.
Human E-value: 4.4599999999999996e-54
Gut microbiome similarity: 83.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 97.492 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 88.39 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 0.425

Structure A0A0H3GN02

Pocket Pocket 25

P2Rank 0.923

Structure A0A0H3GN02

Pocket Pocket 1

ColabFold model

FPocket 0.746 · Pocket 5

P2Rank 0.943 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 3970 / 4744 genomes with a hit

Prevalence 83.7%

Cross-references

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

Sequence

UniProt A0A0H3GN02

Chemistry

ChEMBL DWT ChEMBL DXH ChEMBL CHEMBL462871 ChEMBL CHEMBL470334 ChEMBL EAM ChEMBL CHEMBL5414287 ChEMBL GB8 ChEMBL CHEMBL473972 ChEMBL CHEMBL3576921 ChEMBL CHEMBL4649247 ChEMBL CHEMBL502775 ChEMBL CHEMBL5431926 ChEMBL CHEMBL4646130 ChEMBL CHEMBL1481974 ChEMBL CHEMBL7075 ChEMBL CHEMBL471004 ChEMBL CHEMBL5639838 ChEMBL CHEMBL4639280 ChEMBL CHEMBL4648396 ChEMBL CHEMBL5419391 ChEMBL REF ChEMBL CHEMBL538168 ChEMBL 3BK ChEMBL CHEMBL1784882 ChEMBL B1T ChEMBL BHQ ChEMBL CHEMBL1173145 ChEMBL CHEMBL1173146 ChEMBL CHEMBL1256759 ChEMBL CHEMBL1304172 ChEMBL CHEMBL1304794 ChEMBL CHEMBL1306822 ChEMBL CHEMBL1321399 ChEMBL CHEMBL1338243 ChEMBL CHEMBL1338249 ChEMBL CHEMBL1340133 ChEMBL CHEMBL1354360 ChEMBL CHEMBL1356609 ChEMBL CHEMBL1364096 ChEMBL CHEMBL1367586 ChEMBL CHEMBL1372914 ChEMBL CHEMBL1372915 ChEMBL CHEMBL1377193 ChEMBL CHEMBL1379018 ChEMBL CHEMBL1383226 ChEMBL CHEMBL1385229 ChEMBL CHEMBL1391956 ChEMBL CHEMBL1420416 ChEMBL CHEMBL1435062 ChEMBL CHEMBL1437480 ChEMBL CHEMBL1447817 ChEMBL CHEMBL1451305 ChEMBL CHEMBL1452370 ChEMBL CHEMBL1452612 ChEMBL CHEMBL1454693 ChEMBL CHEMBL1463707 ChEMBL CHEMBL1468959 ChEMBL CHEMBL1475620 ChEMBL CHEMBL1484765 ChEMBL CHEMBL1486792 ChEMBL CHEMBL1492346 ChEMBL CHEMBL1501824 ChEMBL CHEMBL1506967 ChEMBL CHEMBL1507872 ChEMBL CHEMBL1511994 ChEMBL CHEMBL1513351 ChEMBL CHEMBL1514542 ChEMBL CHEMBL1531194 ChEMBL CHEMBL1532354 ChEMBL CHEMBL1532863 ChEMBL CHEMBL1536258 ChEMBL CHEMBL1549548 ChEMBL CHEMBL1556958 ChEMBL CHEMBL1557422 ChEMBL CHEMBL1566858 ChEMBL CHEMBL1570312 ChEMBL CHEMBL1575634 ChEMBL CHEMBL1583245 ChEMBL CHEMBL1592886 ChEMBL CHEMBL1593896 ChEMBL CHEMBL1599138 ChEMBL CHEMBL1610955 ChEMBL CHEMBL1702170 ChEMBL CHEMBL1705084 ChEMBL CHEMBL1705507 ChEMBL CHEMBL1709225 ChEMBL CHEMBL1726711 ChEMBL CHEMBL1728587 ChEMBL CHEMBL1730236 ChEMBL CHEMBL1730338 ChEMBL CHEMBL1876990 ChEMBL CHEMBL1887807 ChEMBL CHEMBL1980588 ChEMBL CHEMBL1986032 ChEMBL CHEMBL1986073 ChEMBL CHEMBL1991885 ChEMBL CHEMBL1993431 ChEMBL CHEMBL3765259 ChEMBL CHEMBL4450771 ChEMBL CHEMBL524376

Sequence

Primary amino-acid sequence viewer.

MGKIIGIDLGTTNSCVAIMDGTTARVLENAEGDRTTPSIIAYTQDGETLVGQPAKRQAVTNPQNTLFAIKRLIGRRFQDEEVQRDVSIMPYKIVAADNGDAWLDVKGTKTAPPQISAEVLKKMKKTAEDYLGEPVTEAVITVPAYFNDAQRQATKDAGRIAGLEVKRIINEPTAAALAYGLDKEVGNRTIAVYDLGGGTFDISIIEIDEVDGEKTFEVLATNGDTHLGGEDFDTRLINYLVDEFKKDQGIDLRNDPLAMQRLKEAAEKAKIELSSAQQTDVNLPYITADATGPKHMNIKVTRAKLESLVEDLVNRSIEPLKVALQDAGLSVSDINDVILVGGQTRMPMVQKKVAEFFGKEPRKDVNPDEAVAIGAAVQGGVLTGDVKDVLLLDVTPLSLGIETMGGVMTALISKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRASDNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEEEIQKMVREAEANAESDRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALESSLKGEDKADIEAKMQALAQASQKLMEIAQQQHAQQQAGSADAQASNAKDDDVVDAEFEEVKDKK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0140662 Binding to a protein or a protein-containing complex to assist the protein folding process, driven by ATP hydrolysis.
GO:0051082 Binding to an unfolded protein.
GO:0051087 Binding to a chaperone protein, a class of proteins that bind to nascent or unfolded polypeptides and ensure correct folding or transport.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

47 records

Show feature table

Start	End	DB	Term	Name
599	638	MobiDBLite	mobidb-lite	consensus disorder prediction
584	604	Coils	Coil	Coil
192	205	ProSitePatterns	PS00329	Heat shock hsp70 proteins family signature 2.
192	205	InterPro	IPR018181	Heat shock protein 70, conserved site
5	192	FunFam	G3DSA:3.30.420.40:FF:000004	Molecular chaperone DnaK
507	608	FunFam	G3DSA:1.20.1270.10:FF:000001	Molecular chaperone DnaK
4	602	Pfam	PF00012	Hsp70 protein
4	602	InterPro	IPR013126	Heat shock protein 70 family
384	539	SUPERFAMILY	SSF100920	Heat shock protein 70kD (HSP70), peptide-binding domain
384	539	InterPro	IPR029047	Heat shock protein 70kD, peptide-binding domain superfamily
229	316	FunFam	G3DSA:3.90.640.10:FF:000003	Molecular chaperone DnaK
507	602	SUPERFAMILY	SSF100934	Heat shock protein 70kD (HSP70), C-terminal subdomain
507	602	InterPro	IPR029048	Heat shock protein 70kD, C-terminal domain superfamily
378	561	FunFam	G3DSA:2.60.34.10:FF:000014	Chaperone protein DnaK HSP70
518	561	MobiDBLite	mobidb-lite	consensus disorder prediction
259	279	Coils	Coil	Coil
381	506	Gene3D	G3DSA:2.60.34.10	Substrate Binding Domain Of DNAk; Chain A, domain 1
381	506	InterPro	IPR029047	Heat shock protein 70kD, peptide-binding domain superfamily
4	183	SUPERFAMILY	SSF53067	Actin-like ATPase domain
4	183	InterPro	IPR043129	ATPase, nucleotide binding domain
7	14	ProSitePatterns	PS00297	Heat shock hsp70 proteins family signature 1.
7	14	InterPro	IPR018181	Heat shock protein 70, conserved site
469	485	PRINTS	PR00301	70kDa heat shock protein signature
138	158	PRINTS	PR00301	70kDa heat shock protein signature
198	208	PRINTS	PR00301	70kDa heat shock protein signature
31	43	PRINTS	PR00301	70kDa heat shock protein signature
54	62	PRINTS	PR00301	70kDa heat shock protein signature
334	350	PRINTS	PR00301	70kDa heat shock protein signature
3	16	PRINTS	PR00301	70kDa heat shock protein signature
388	407	PRINTS	PR00301	70kDa heat shock protein signature
365	385	PRINTS	PR00301	70kDa heat shock protein signature
180	366	Gene3D	G3DSA:3.30.420.40	-
5	379	Gene3D	G3DSA:3.30.420.40	-
1	634	Hamap	MF_00332	Chaperone protein DnaK [dnaK].
1	634	InterPro	IPR012725	Chaperone DnaK
3	603	NCBIfam	TIGR02350	molecular chaperone DnaK
3	603	InterPro	IPR012725	Chaperone DnaK
229	316	Gene3D	G3DSA:3.90.640.10	Actin; Chain A, domain 4
507	607	Gene3D	G3DSA:1.20.1270.10	-
507	607	InterPro	IPR029048	Heat shock protein 70kD, C-terminal domain superfamily
599	617	MobiDBLite	mobidb-lite	consensus disorder prediction
187	382	SUPERFAMILY	SSF53067	Actin-like ATPase domain
187	382	InterPro	IPR043129	ATPase, nucleotide binding domain
337	351	ProSitePatterns	PS01036	Heat shock hsp70 proteins family signature 3.
337	351	InterPro	IPR018181	Heat shock protein 70, conserved site
5	569	PANTHER	PTHR19375	HEAT SHOCK PROTEIN 70KDA
5	569	InterPro	IPR013126	Heat shock protein 70 family

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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 #25

0.425

Show in viewer

Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.923

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.286

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.242

Show in viewer

Surrounding area

Site 4 P2Rank #4

0.212

Show in viewer

Surrounding area

Site 5 P2Rank #5

0.204

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #5

0.746

Likely same site as P2Rank 1 7.3 Å 12 shared residues 92% of smaller site

Show in viewer

Surrounding area

Site 2 FPocket #1

0.238

Likely same site as P2Rank 3 4.4 Å 13 shared residues 100% of smaller site

Unusual size

Show in viewer

Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.943

Likely same site as FPocket 5 7.3 Å 12 shared residues 92% of smaller site

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.182

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.144

Likely same site as FPocket 1 4.4 Å 13 shared residues 100% of smaller site

Show in viewer

Surrounding area

Site 4 P2Rank #4

0.107

Show in viewer

Surrounding area

Site 5 P2Rank #5

0.086

Show in viewer

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_A0A0H3GN02	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2560	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.

170 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 120 records from similar proteins

Structural ligands 20 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3BH PDB via homolog 282.3 Da · LogP -2.40 · TPSA 165.6 Open detail RCSB PDB

3FD PDB via homolog Detail RCSB PDB

5P7 PDB via homolog Detail RCSB PDB

7DD PDB via homolog Detail RCSB PDB

7DT 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
3BH RCSB PDB	6DFM	P11021	282.3 Da LogP -2.40 TPSA 165.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](…`
3FD RCSB PDB	6CZ1	P11021	556.4 Da LogP 3.04 TPSA 164.4	2 viol.	✓ Clean	`c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5cc…`
5P7 RCSB PDB	5AQW	P0DMV8	275.3 Da LogP 0.14 TPSA 98.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O…`
7DD RCSB PDB	5EX5	P11021	426.2 Da LogP -1.14 TPSA 219.7	2 viol.	✓ Clean	`c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
7DT RCSB PDB	5EXW	P11021	506.2 Da LogP -1.02 TPSA 266.2	3 viol.	✓ Clean	`c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ACP RCSB PDB	5F2R	P11021	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADN RCSB PDB	5AQY	P0DMV8	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)…`
ANP RCSB PDB	5OBU	P47547	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
DAT RCSB PDB	5F0X	P11021	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DTP RCSB PDB	5EY4	P11021	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DTV RCSB PDB	5AQW	P0DMV8	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
FLC RCSB PDB	5MKR	P0DMV8	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GBA RCSB PDB	6DFO	P11021	346.1 Da LogP -1.22 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
H5V RCSB PDB	6DO2	P11021	280.3 Da LogP -0.98 TPSA 126.7	✓ Ro5	✓ Clean	`C[C@]1([C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O`
HFY RCSB PDB	6DWS	P11021	406.8 Da LogP 0.29 TPSA 151.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H](…`
KC7 RCSB PDB	5AQX	P0DMV8	381.4 Da LogP 1.72 TPSA 107.7	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@…`
NO7 RCSB PDB	6P2U	P38646	465.3 Da LogP -1.28 TPSA 218.6	2 viol.	✓ Clean	`C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=…`
SGV RCSB PDB	5AQZ	P0DMV8	309.3 Da LogP -2.28 TPSA 169.7	✓ Ro5	✓ Clean	`c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)…`
TEW RCSB PDB	6G3R	P0DMV8	—	—	—	`[O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1(=O)(O3)…`
TI8 RCSB PDB	5MKR	P0DMV8	488.9 Da LogP 1.80 TPSA 157.6	1 viol.	✓ Clean	`C=CC(=O)OCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(…`

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
DWT ChEMBL	P38646	7.52 ~30.2 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH ChEMBL	P38646	7.51 ~30.9 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL462871 ChEMBL	P11021	7.22 ~60.3 nM	538.6 Da LogP 2.28 TPSA 177.2	2 viol.	✓ Clean	`N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)…`
CHEMBL470334 ChEMBL	P11021	7.10 ~79.4 nM	556.4 Da LogP 3.04 TPSA 164.4	2 viol.	✓ Clean	`N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c…`
EAM ChEMBL	P38646	7.07 ~85.1 nM	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`
CHEMBL5414287 ChEMBL	P11021	6.96 ~109.6 nM	342.4 Da LogP 3.02 TPSA 86.9	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1`
GB8 ChEMBL	P11021	6.64 ~229.1 nM	423.4 Da LogP 0.18 TPSA 164.5	1 viol.	✓ Clean	`c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C…`
CHEMBL473972 ChEMBL	P11021	6.60 ~251.2 nM	455.3 Da LogP 1.59 TPSA 140.6	✓ Ro5	✓ Clean	`COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)…`
CHEMBL3576921 ChEMBL	P11021	6.52 ~302.0 nM	1115.4 Da LogP 6.25 TPSA 266.7	4 viol.	✓ Clean	`CC/C1=C/[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](…`
CHEMBL4649247 ChEMBL	P38646	6.52 ~302.0 nM	396.4 Da LogP 4.31 TPSA 104.6	✓ Ro5	✓ Clean	`CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL502775 ChEMBL	P0DMV8	6.48 ~331.1 nM	314.2 Da LogP 2.11 TPSA 128.2	✓ Ro5	Alert	`O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12`
CHEMBL5431926 ChEMBL	P11021	6.48 ~331.1 nM	1265.4 Da LogP 8.07 TPSA 329.4	4 viol.	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(…`
CHEMBL4646130 ChEMBL	P38646	6.30 ~501.2 nM	398.5 Da LogP 5.30 TPSA 70.4	1 viol.	✓ Clean	`CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL1481974 ChEMBL	P0DMV8	6.24 ~575.4 nM	316.3 Da LogP 2.03 TPSA 128.2	✓ Ro5	Alert	`O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12`
CHEMBL7075 ChEMBL	P38646	6.22 ~602.6 nM	401.6 Da LogP 5.96 TPSA 67.2	1 viol.	✓ Clean	`CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc…`
CHEMBL471004 ChEMBL	P0DMV8	6.20 ~631.0 nM	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)…`
CHEMBL5639838 ChEMBL	P11021	6.17 ~676.1 nM	897.2 Da LogP 6.32 TPSA 163.9	3 viol.	✓ Clean	`C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c…`
CHEMBL4639280 ChEMBL	P38646	6.16 ~691.8 nM	496.3 Da LogP 1.49 TPSA 84.3	✓ Ro5	Alert	`CC1(C)CC[N+](C)(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O…`
CHEMBL4648396 ChEMBL	P38646	6.16 ~691.8 nM	421.5 Da LogP 5.22 TPSA 64.6	1 viol.	✓ Clean	`CN1c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(C)(C)C(…`
CHEMBL5419391 ChEMBL	P11021	6.16 ~691.8 nM	323.4 Da LogP 3.13 TPSA 71.1	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
REF ChEMBL	P0DMV8	6.12 ~758.6 nM	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
CHEMBL538168 ChEMBL	P11021	6.11 ~776.2 nM	531.4 Da LogP 3.16 TPSA 140.6	1 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H]…`
3BK ChEMBL	P11021	6.06 ~871.0 nM	441.3 Da LogP 0.94 TPSA 151.6	✓ Ro5	✓ Clean	`c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([…`
CHEMBL1784882 ChEMBL	P11021	6.00 ~1.0 µM	386.4 Da LogP 0.29 TPSA 140.6	✓ Ro5	✓ Clean	`CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@…`
B1T ChEMBL	P11021	—	356.1 Da LogP 5.86 TPSA 40.5	1 viol.	✓ Clean	`c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl`
BHQ ChEMBL	P11021	—	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O`
CHEMBL1173145 ChEMBL	C3TRK2	—	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
CHEMBL1173146 ChEMBL	C3TRK2	—	242.3 Da LogP 3.48 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc2[nH]ccc2c1)c1cccs1`
CHEMBL1256759 ChEMBL	P11021	—	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
CHEMBL1304172 ChEMBL	P11021	—	365.3 Da LogP 4.16 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1.Cl`
CHEMBL1304794 ChEMBL	P11021	—	481.4 Da LogP 2.86 TPSA 84.9	✓ Ro5	✓ Clean	`CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)…`
CHEMBL1306822 ChEMBL	P11021	—	286.4 Da LogP 3.11 TPSA 87.7	✓ Ro5	✓ Clean	`CCCc1n[nH]c2c1C(C1CCCCC1)C(C#N)=C(N)O2`
CHEMBL1321399 ChEMBL	P11021	—	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
CHEMBL1338243 ChEMBL	P11021	—	252.7 Da LogP 1.76 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1`
CHEMBL1338249 ChEMBL	P11021	—	443.6 Da LogP 5.40 TPSA 49.6	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3…`
CHEMBL1340133 ChEMBL	P11021	—	233.7 Da LogP 2.59 TPSA 72.7	✓ Ro5	✓ Clean	`N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1`
CHEMBL1354360 ChEMBL	P11021	—	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
CHEMBL1356609 ChEMBL	P11021	—	436.9 Da LogP 4.11 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(SCC(=O)Oc3ccccc3Cl)o2)cc(OC)c1OC`
CHEMBL1364096 ChEMBL	P11021	—	173.2 Da LogP 2.14 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C)cc(=O)c2c1`
CHEMBL1367586 ChEMBL	P11021	—	458.5 Da LogP 2.86 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc…`
CHEMBL1372914 ChEMBL	P11021	—	369.5 Da LogP 2.89 TPSA 70.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1`
CHEMBL1372915 ChEMBL	P11021	—	373.5 Da LogP 3.79 TPSA 63.7	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1`
CHEMBL1377193 ChEMBL	P11021	—	361.5 Da LogP 2.99 TPSA 70.2	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1`
CHEMBL1379018 ChEMBL	P11021	—	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(O)ccc1N=Nc1ccccc1`
CHEMBL1383226 ChEMBL	P11021	—	398.8 Da LogP 2.64 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(C)c(Cl)c(=O)o…`
CHEMBL1385229 ChEMBL	P11021	—	152.2 Da LogP 2.28 TPSA 20.2	✓ Ro5	✓ Clean	`C=C(C)C1CC=C(C)C(O)C1`
CHEMBL1391956 ChEMBL	P11021	—	382.5 Da LogP 3.80 TPSA 49.9	✓ Ro5	✓ Clean	`COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(C)cc2)C1=S`
CHEMBL1420416 ChEMBL	P11021	—	445.5 Da LogP 3.74 TPSA 85.3	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(…`
CHEMBL1435062 ChEMBL	P11021	—	460.6 Da LogP 3.89 TPSA 98.8	✓ Ro5	✓ Clean	`CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2c(c1)oc(=O)…`
CHEMBL1437480 ChEMBL	P11021	—	330.3 Da LogP 2.86 TPSA 74.2	✓ Ro5	✓ Clean	`COc1cc(C2CC(=O)Oc3ccc(O)cc32)cc(OC)c1OC`
CHEMBL1447817 ChEMBL	C3TRK2	—	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
CHEMBL1451305 ChEMBL	C3TRK2	—	242.3 Da LogP 2.97 TPSA 48.0	✓ Ro5	✓ Clean	`Nc1ccc2c(ccn2C(=O)c2cccs2)c1`
CHEMBL1452370 ChEMBL	P11021	—	407.5 Da LogP 4.13 TPSA 77.2	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(CC)cc3)c2n1`
CHEMBL1452612 ChEMBL	Q66ET0	—	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
CHEMBL1454693 ChEMBL	P11021	—	405.5 Da LogP 3.24 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc…`
CHEMBL1463707 ChEMBL	P11021	—	347.8 Da LogP 3.97 TPSA 49.8	✓ Ro5	Alert	`CCOC(=O)C1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1`
CHEMBL1468959 ChEMBL	P11021	—	467.4 Da LogP 4.78 TPSA 49.2	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)…`
CHEMBL1475620 ChEMBL	P11021	—	426.6 Da LogP 4.58 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1484765 ChEMBL	P11021	—	501.6 Da LogP 6.19 TPSA 102.7	2 viol.	✓ Clean	`COc1ccc(C(=O)c2sc(Nc3cccc(OC)c3)c(C(=O)Nc3cccc(…`
CHEMBL1486792 ChEMBL	P11021	—	446.3 Da LogP 4.37 TPSA 76.6	✓ Ro5	Alert	`Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(C…`
CHEMBL1492346 ChEMBL	P11021	—	425.6 Da LogP 5.19 TPSA 36.4	1 viol.	✓ Clean	`O=C(c1ccncc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1501824 ChEMBL	P11021	—	316.4 Da LogP 3.46 TPSA 64.9	✓ Ro5	Alert	`Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1`
CHEMBL1506967 ChEMBL	P11021	—	222.3 Da LogP 3.78 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCc1cc(O)c(CCCC)c(O)c1`
CHEMBL1507872 ChEMBL	P11021	—	441.2 Da LogP 4.83 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)…`
CHEMBL1511994 ChEMBL	P11021	—	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
CHEMBL1513351 ChEMBL	P11021	—	383.9 Da LogP 5.64 TPSA 50.7	1 viol.	Alert	`CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1`
CHEMBL1514542 ChEMBL	P11021	—	472.5 Da LogP 3.20 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c…`
CHEMBL1531194 ChEMBL	P11021	—	417.4 Da LogP 3.34 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)…`
CHEMBL1532354 ChEMBL	P11021	—	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
CHEMBL1532863 ChEMBL	P11021	—	264.5 Da LogP 3.82 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl`
CHEMBL1536258 ChEMBL	P11021	—	353.3 Da LogP 3.81 TPSA 133.0	✓ Ro5	Alert	`Cc1ccc(NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])c…`
CHEMBL1549548 ChEMBL	P11021	—	382.4 Da LogP 5.46 TPSA 66.0	1 viol.	✓ Clean	`O=C1c2ccccc2C2C3=C(O)CC(c4ccco4)CC3=Nc3ccccc3N12`
CHEMBL1556958 ChEMBL	P11021	—	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2`
CHEMBL1557422 ChEMBL	P11021	—	494.6 Da LogP 2.35 TPSA 107.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc…`
CHEMBL1566858 ChEMBL	C3TRK2	—	273.4 Da LogP 3.89 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccsc12)c1cccs1`
CHEMBL1570312 ChEMBL	C3TRK2	—	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
CHEMBL1575634 ChEMBL	P11021	—	347.8 Da LogP 2.60 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1`
CHEMBL1583245 ChEMBL	P11021	—	340.3 Da LogP 3.02 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1`
CHEMBL1592886 ChEMBL	P11021	—	421.5 Da LogP 4.36 TPSA 98.8	✓ Ro5	✓ Clean	`COc1ccc(CNc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N…`
CHEMBL1593896 ChEMBL	P11021	—	499.7 Da LogP 4.80 TPSA 87.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CC…`
CHEMBL1599138 ChEMBL	P11021	—	307.4 Da LogP 1.47 TPSA 67.6	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1`
CHEMBL1610955 ChEMBL	P11021	—	428.6 Da LogP 5.54 TPSA 23.6	1 viol.	✓ Clean	`O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3cc…`
CHEMBL1702170 ChEMBL	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1c(Cl)cccc1Cl)c1cccs1`
CHEMBL1705084 ChEMBL	P11021	—	386.5 Da LogP 3.91 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)…`
CHEMBL1705507 ChEMBL	P11021	—	701.8 Da LogP 5.37 TPSA 143.1	2 viol.	✓ Clean	`O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3cc…`
CHEMBL1709225 ChEMBL	P11021	—	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(-c3ccccc3)cc(…`
CHEMBL1726711 ChEMBL	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
CHEMBL1728587 ChEMBL	C3TRK2	—	233.3 Da LogP 2.38 TPSA 49.3	✓ Ro5	Alert	`O=C(NCc1ccccc1O)c1cccs1`
CHEMBL1730236 ChEMBL	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(Cl)cc(Cl)c1)c1cccs1`
CHEMBL1730338 ChEMBL	P11021	—	314.4 Da LogP 3.29 TPSA 41.6	✓ Ro5	Alert	`COc1ccc(NC2C[C@H]3CCCC(=O)N4CC[C@@H](C2)[C@@H]3…`
CHEMBL1876990 ChEMBL	P11021	—	425.3 Da LogP 5.81 TPSA 26.5	1 viol.	✓ Clean	`COc1ccccc1Cc1c(-c2ccc(F)cc2)nc2c(C)cc(Br)cn12`
CHEMBL1887807 ChEMBL	P11021	—	193.3 Da LogP 0.57 TPSA 50.4	✓ Ro5	✓ Clean	`NC(=S)NN=C1CSSC1`
CHEMBL1980588 ChEMBL	P11021	—	328.3 Da LogP 1.91 TPSA 100.4	✓ Ro5	Alert	`O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2`
CHEMBL1986032 ChEMBL	P11021	—	407.3 Da LogP 3.85 TPSA 69.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC`
CHEMBL1986073 ChEMBL	P11021	—	463.0 Da LogP 5.74 TPSA 75.6	1 viol.	✓ Clean	`O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc…`
CHEMBL1991885 ChEMBL	P11021	—	279.3 Da LogP 3.57 TPSA 69.9	✓ Ro5	Alert	`Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1`
CHEMBL1993431 ChEMBL	P11021	—	451.1 Da LogP 5.35 TPSA 62.6	1 viol.	✓ Clean	`COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O`
CHEMBL3765259 ChEMBL	P11021	—	401.4 Da LogP 2.40 TPSA 100.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C…`
CHEMBL4450771 ChEMBL	P11021	—	424.9 Da LogP 7.17 TPSA 40.5	1 viol.	✓ Clean	`Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl`
CHEMBL524376 ChEMBL	P11021	—	316.8 Da LogP 3.20 TPSA 70.1	✓ Ro5	✓ Clean	`Cl.OCCNc1nc(Nc2ccccc2)nc2ccccc12`

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
ZINC100136659 ZINC	1.000	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`C[C@H]1[C@@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c…`
ZINC100136664 ZINC	1.000	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`C[C@@H]1[C@@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)…`
ZINC1050123 ZINC	1.000	417.4 Da LogP 3.34 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)…`
ZINC1052227 ZINC	1.000	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
ZINC1055449 ZINC	1.000	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
ZINC1200876 ZINC	1.000	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
ZINC13099304 ZINC	1.000	314.2 Da LogP 2.11 TPSA 128.2	✓ Ro5	Alert	`O=C(O)/C=C\c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12`
ZINC13783395 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC183332 ZINC	1.000	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
ZINC22065395 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC22065398 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC22065401 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC2270356 ZINC	1.000	382.4 Da LogP 3.20 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1`
ZINC2383116182 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC2383116183 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC253498282 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC253530025 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC2839636 ZINC	1.000	352.3 Da LogP 4.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)C[C@@](O)(c1ccccc1)C(F)(F)C(F…`
ZINC2839638 ZINC	1.000	352.3 Da LogP 4.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)C[C@](O)(c1ccccc1)C(F)(F)C(F)F`
ZINC36389197 ZINC	1.000	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
ZINC3814395 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC3872446 ZINC	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3873822 ZINC	1.000	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
ZINC3954334 ZINC	1.000	314.2 Da LogP 2.11 TPSA 128.2	✓ Ro5	Alert	`O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12`
ZINC3954336 ZINC	1.000	316.3 Da LogP 2.03 TPSA 128.2	✓ Ro5	Alert	`O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12`
ZINC4098433 ZINC	1.000	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2`
ZINC475725 ZINC	1.000	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
ZINC4820551 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC5030654 ZINC	1.000	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`C[C@@H]1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2c1c…`
ZINC5030656 ZINC	1.000	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`C[C@H]1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2c1c2…`
ZINC504 ZINC	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1`
ZINC5247805 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C…`
ZINC56404 ZINC	1.000	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O`
ZINC58655571 ZINC	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC5998596 ZINC	1.000	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC634491 ZINC	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OC)c2c(-c3c…`
ZINC634492 ZINC	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OC)cc2oc(=O)…`
ZINC634495 ZINC	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3cc…`
ZINC634496 ZINC	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3c…`
ZINC72190293 ZINC	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC7986106 ZINC	1.000	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
ZINC855 ZINC	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1`
ZINC8614144 ZINC	1.000	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
ZINC8614232 ZINC	1.000	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
ZINC899592 ZINC	1.000	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2`
ZINC968375 ZINC	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC2879313 ZINC	0.978	328.8 Da LogP 3.74 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1`
ZINC2064071 ZINC	0.939	396.5 Da LogP 3.59 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1`
ZINC1730183 ZINC	0.917	236.4 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCc1cc(O)c(CCCC)c(O)c1`
ZINC16692348 ZINC	0.895	448.4 Da LogP 4.10 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCCSc1nnnn1-c1ccccc1`

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.