Protein profile

VK055_2560

chaperone protein DnaK

Genome: KpATCC43816

Gene: AIK81157.1 dnaK Structure source: AlphaFold + ColabFold UniProt A0A0H3GN02

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Amino acids 638

Annotations 5

Features 47

PDB binders 20

Druggability 0.425

Overview

Basic information about this protein and its source genome.

Accession: VK055_2560
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81157.1 dnaK
Status: annotated
Amino acids: 638
Structure source: AlphaFold + ColabFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 65.873
Human E-value: 4.4599999999999996e-54
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 97.492
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 88.39

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its 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

Normalized 0.837

Sequence

Primary amino-acid sequence viewer.

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 Features

Domain/signature hits 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; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GN02	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2560	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
25				0.425

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	19.7	0.843
2	3.99	0.159
3	3.6	0.134
4	3.23	0.112
5	3.09	0.104

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
5				0.746
1				0.238

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	19.85	0.846
2	2.88	0.091
3	2.72	0.082
4	2.5	0.069
5	1.82	0.035

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

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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	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	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	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	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	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	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	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	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	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	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	5AQW	P0DMV8	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
FLC	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	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	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	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	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	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	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	6G3R	P0DMV8	—	—	—	`[O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1(=O)(O3)…`
TI8	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	P38646	7.52	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH	P38646	7.51	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL462871	P11021	7.22	538.6 Da LogP 2.28 TPSA 177.2	2 viol.	✓ Clean	`N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)…`
CHEMBL470334	P11021	7.10	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	P38646	7.07	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`
CHEMBL5414287	P11021	6.96	342.4 Da LogP 3.02 TPSA 86.9	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1`
GB8	P11021	6.64	423.4 Da LogP 0.18 TPSA 164.5	1 viol.	✓ Clean	`c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C…`
CHEMBL473972	P11021	6.60	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	P11021	6.52	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	P38646	6.52	396.4 Da LogP 4.31 TPSA 104.6	✓ Ro5	✓ Clean	`CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL502775	P0DMV8	6.48	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	P11021	6.48	1265.4 Da LogP 8.07 TPSA 329.4	4 viol.	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(…`
CHEMBL4646130	P38646	6.30	398.5 Da LogP 5.30 TPSA 70.4	1 viol.	✓ Clean	`CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL1481974	P0DMV8	6.24	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	P38646	6.22	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	P0DMV8	6.20	394.4 Da LogP 3.25 TPSA 128.2	✓ Ro5	Alert	`CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)…`
CHEMBL5639838	P11021	6.17	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	P38646	6.16	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	P38646	6.16	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	P11021	6.16	323.4 Da LogP 3.13 TPSA 71.1	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
REF	P0DMV8	6.12	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	P11021	6.11	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	P11021	6.06	441.3 Da LogP 0.94 TPSA 151.6	✓ Ro5	✓ Clean	`c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([…`
CHEMBL1784882	P11021	6.00	386.4 Da LogP 0.29 TPSA 140.6	✓ Ro5	✓ Clean	`CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@…`
B1T	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	P11021	—	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O`
CHEMBL1173145	C3TRK2	—	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
CHEMBL1173146	C3TRK2	—	242.3 Da LogP 3.48 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc2[nH]ccc2c1)c1cccs1`
CHEMBL1256759	P11021	—	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
CHEMBL1304172	P11021	—	365.3 Da LogP 4.16 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1.Cl`
CHEMBL1304794	P11021	—	481.4 Da LogP 2.86 TPSA 84.9	✓ Ro5	✓ Clean	`CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)…`
CHEMBL1306822	P11021	—	286.4 Da LogP 3.11 TPSA 87.7	✓ Ro5	✓ Clean	`CCCc1n[nH]c2c1C(C1CCCCC1)C(C#N)=C(N)O2`
CHEMBL1321399	P11021	—	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
CHEMBL1338243	P11021	—	252.7 Da LogP 1.76 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1`
CHEMBL1338249	P11021	—	443.6 Da LogP 5.40 TPSA 49.6	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3…`
CHEMBL1340133	P11021	—	233.7 Da LogP 2.59 TPSA 72.7	✓ Ro5	✓ Clean	`N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1`
CHEMBL1354360	P11021	—	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
CHEMBL1356609	P11021	—	436.9 Da LogP 4.11 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(SCC(=O)Oc3ccccc3Cl)o2)cc(OC)c1OC`
CHEMBL1364096	P11021	—	173.2 Da LogP 2.14 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C)cc(=O)c2c1`
CHEMBL1367586	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	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	P11021	—	373.5 Da LogP 3.79 TPSA 63.7	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1`
CHEMBL1377193	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	P11021	—	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(O)ccc1N=Nc1ccccc1`
CHEMBL1383226	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	P11021	—	152.2 Da LogP 2.28 TPSA 20.2	✓ Ro5	✓ Clean	`C=C(C)C1CC=C(C)C(O)C1`
CHEMBL1391956	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	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	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	P11021	—	330.3 Da LogP 2.86 TPSA 74.2	✓ Ro5	✓ Clean	`COc1cc(C2CC(=O)Oc3ccc(O)cc32)cc(OC)c1OC`
CHEMBL1447817	C3TRK2	—	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
CHEMBL1451305	C3TRK2	—	242.3 Da LogP 2.97 TPSA 48.0	✓ Ro5	✓ Clean	`Nc1ccc2c(ccn2C(=O)c2cccs2)c1`
CHEMBL1452370	P11021	—	407.5 Da LogP 4.13 TPSA 77.2	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(CC)cc3)c2n1`
CHEMBL1452612	Q66ET0	—	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
CHEMBL1454693	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	P11021	—	347.8 Da LogP 3.97 TPSA 49.8	✓ Ro5	Alert	`CCOC(=O)C1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1`
CHEMBL1468959	P11021	—	467.4 Da LogP 4.78 TPSA 49.2	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)…`
CHEMBL1475620	P11021	—	426.6 Da LogP 4.58 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1484765	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	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	P11021	—	425.6 Da LogP 5.19 TPSA 36.4	1 viol.	✓ Clean	`O=C(c1ccncc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1501824	P11021	—	316.4 Da LogP 3.46 TPSA 64.9	✓ Ro5	Alert	`Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1`
CHEMBL1506967	P11021	—	222.3 Da LogP 3.78 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCc1cc(O)c(CCCC)c(O)c1`
CHEMBL1507872	P11021	—	441.2 Da LogP 4.83 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)…`
CHEMBL1511994	P11021	—	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
CHEMBL1513351	P11021	—	383.9 Da LogP 5.64 TPSA 50.7	1 viol.	Alert	`CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1`
CHEMBL1514542	P11021	—	472.5 Da LogP 3.20 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c…`
CHEMBL1531194	P11021	—	417.4 Da LogP 3.34 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)…`
CHEMBL1532354	P11021	—	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
CHEMBL1532863	P11021	—	264.5 Da LogP 3.82 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl`
CHEMBL1536258	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	P11021	—	382.4 Da LogP 5.46 TPSA 66.0	1 viol.	✓ Clean	`O=C1c2ccccc2C2C3=C(O)CC(c4ccco4)CC3=Nc3ccccc3N12`
CHEMBL1556958	P11021	—	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2`
CHEMBL1557422	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	C3TRK2	—	273.4 Da LogP 3.89 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccsc12)c1cccs1`
CHEMBL1570312	C3TRK2	—	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
CHEMBL1575634	P11021	—	347.8 Da LogP 2.60 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1`
CHEMBL1583245	P11021	—	340.3 Da LogP 3.02 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1`
CHEMBL1592886	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	P11021	—	499.7 Da LogP 4.80 TPSA 87.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CC…`
CHEMBL1599138	P11021	—	307.4 Da LogP 1.47 TPSA 67.6	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1`
CHEMBL1610955	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	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1c(Cl)cccc1Cl)c1cccs1`
CHEMBL1705084	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	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	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	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
CHEMBL1728587	C3TRK2	—	233.3 Da LogP 2.38 TPSA 49.3	✓ Ro5	Alert	`O=C(NCc1ccccc1O)c1cccs1`
CHEMBL1730236	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(Cl)cc(Cl)c1)c1cccs1`
CHEMBL1730338	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	P11021	—	425.3 Da LogP 5.81 TPSA 26.5	1 viol.	✓ Clean	`COc1ccccc1Cc1c(-c2ccc(F)cc2)nc2c(C)cc(Br)cn12`
CHEMBL1887807	P11021	—	193.3 Da LogP 0.57 TPSA 50.4	✓ Ro5	✓ Clean	`NC(=S)NN=C1CSSC1`
CHEMBL1980588	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	P11021	—	407.3 Da LogP 3.85 TPSA 69.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC`
CHEMBL1986073	P11021	—	463.0 Da LogP 5.74 TPSA 75.6	1 viol.	✓ Clean	`O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc…`
CHEMBL1991885	P11021	—	279.3 Da LogP 3.57 TPSA 69.9	✓ Ro5	Alert	`Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1`
CHEMBL1993431	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	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	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	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	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	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	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	1.000	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
ZINC1055449	1.000	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
ZINC1200876	1.000	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
ZINC13099304	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	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	1.000	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
ZINC22065395	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	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	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	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	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	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	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	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	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	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	1.000	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
ZINC3814395	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	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	1.000	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
ZINC3954334	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	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	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	1.000	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
ZINC4820551	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	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	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	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1`
ZINC5247805	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	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	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	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	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	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	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	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	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	1.000	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
ZINC855	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1`
ZINC8614144	1.000	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
ZINC8614232	1.000	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
ZINC899592	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	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	0.978	328.8 Da LogP 3.74 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1`
ZINC2064071	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	0.917	236.4 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCc1cc(O)c(CCCC)c(O)c1`
ZINC16692348	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.