Protein profile

PA5321

deoxyuridine 5'-triphosphate nucleotidohydrolase

Genome: NC_002516.2

Gene: PA5321 dut Structure source: AlphaFold UniProt Q9HTN3

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Amino acids 151

Annotations 6

Features 15

PDB binders 1

Druggability 0.261

Overview

Basic information about this protein and its source genome.

Accession: PA5321
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5321 dut
Status: annotated
Amino acids: 151
Structure source: AlphaFold

3.6.1.23

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004170 Catalysis of the reaction: dUTP + H2O = dUMP + H+ + diphosphate. GO:0000287 Binding to a magnesium (Mg) ion. GO:0006226 The chemical reactions and pathways resulting in the formation of dUMP, deoxyuridine monophosphate (2'-deoxyuridine 5'-phosphate). GO:0046081 The chemical reactions and pathways resulting in the breakdown of dUTP, deoxyuridine (5'-)triphosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.354
Human E-value: 5.32e-12
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

Selected Druggability evidence

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 0.261

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.6.1.23

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004170 Catalysis of the reaction: dUTP + H2O = dUMP + H+ + diphosphate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0006226 The chemical reactions and pathways resulting in the formation of dUMP, deoxyuridine monophosphate (2'-deoxyuridine 5'-phosphate).
GO:0046081 The chemical reactions and pathways resulting in the breakdown of dUTP, deoxyuridine (5'-)triphosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
17	149	Pfam	PF00692	dUTPase
17	149	InterPro	IPR029054	dUTPase-like
1	151	FunFam	G3DSA:2.70.40.10:FF:000002	dUTP diphosphatase
11	149	PANTHER	PTHR11241	DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE
11	149	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase
2	149	SUPERFAMILY	SSF51283	dUTPase-like
2	149	InterPro	IPR036157	dUTPase-like superfamily
6	150	Hamap	MF_00116	Deoxyuridine 5'-triphosphate nucleotidohydrolase [dut].
6	150	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase
28	121	CDD	cd07557	trimeric_dUTPase
28	121	InterPro	IPR033704	dUTPase, trimeric
1	150	Gene3D	G3DSA:2.70.40.10	-
1	150	InterPro	IPR036157	dUTPase-like superfamily
10	150	NCBIfam	TIGR00576	dUTP diphosphatase
10	150	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA5321	AlphaFold	—	—	full sequence	—	Viewing

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
5				0.261

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.

151 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
DUP	6HDE	P06968	467.2 Da LogP -1.90 TPSA 246.9	1 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O…`

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
CHEMBL2057911	P33316	7.68	455.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2147981	P33316	7.58	457.5 Da LogP 2.27 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2147979	P33316	7.55	447.6 Da LogP 2.42 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2163854	P33316	7.54	437.5 Da LogP 3.13 TPSA 94.8	✓ Ro5	✓ Clean	`CC[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(O…`
CHEMBL3664406	P33316	7.52	469.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664416	P33316	7.52	469.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(…`
CHEMBL3664420	P33316	7.52	523.6 Da LogP 2.60 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3…`
CHEMBL2147976	P33316	7.51	483.6 Da LogP 3.12 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OC2CCCC2)c1)c1ccc(Cn2ccc…`
CHEMBL2147980	P33316	7.48	461.6 Da LogP 2.95 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2057599	P33316	7.46	451.5 Da LogP 1.84 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
DWT	P33316	7.43	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2147985	P33316	7.41	433.5 Da LogP 1.95 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL2057909	P33316	7.40	437.5 Da LogP 1.37 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3659896	P33316	7.40	483.6 Da LogP 2.15 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1…`
CHEMBL3664407	P33316	7.40	469.5 Da LogP 2.04 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664409	P33316	7.40	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664423	P33316	7.40	465.6 Da LogP 2.29 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664464	P33316	7.40	451.5 Da LogP 2.09 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL3664511	P33316	7.40	451.5 Da LogP 1.49 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL2147986	P33316	7.39	447.6 Da LogP 2.48 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL2163852	P33316	7.24	423.5 Da LogP 2.74 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC…`
CHEMBL3659894	P33316	7.22	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2057601	P33316	7.21	437.5 Da LogP 1.37 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2…`
CHEMBL2163866	P33316	7.17	471.5 Da LogP 2.38 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664465	P33316	7.16	453.5 Da LogP 2.32 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2147975	P33316	7.14	469.6 Da LogP 2.59 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(…`
CHEMBL2147977	P33316	7.14	479.5 Da LogP 2.44 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC(F)F)c1)c1ccc(Cn2ccc(…`
CHEMBL2147987	P33316	7.09	443.5 Da LogP 1.81 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL3664425	P33316	7.05	437.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664408	P33316	7.00	483.6 Da LogP 2.15 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664419	P33316	7.00	535.6 Da LogP 2.68 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(…`
CHEMBL3664422	P33316	7.00	481.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3…`
CHEMBL3664449	P33316	6.96	465.5 Da LogP 1.36 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664500	P33316	6.96	470.6 Da LogP 1.98 TPSA 123.1	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(…`
CHEMBL3664469	P33316	6.92	449.6 Da LogP 2.71 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664472	P33316	6.92	435.5 Da LogP 2.18 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664499	P33316	6.89	449.5 Da LogP 1.59 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCC2(NS(=O)(=O)c3cccc(OCC4CC4)c3)CC2…`
CHEMBL3664414	P33316	6.85	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2C…`
CHEMBL3664430	P33316	6.85	485.5 Da LogP 1.28 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664442	P33316	6.85	447.5 Da LogP 1.23 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664493	P33316	6.85	461.5 Da LogP 1.69 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL2048477	P33316	6.82	417.5 Da LogP 3.14 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)…`
CHEMBL2163856	P33316	6.82	453.5 Da LogP 2.24 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2163863	P33316	6.82	467.6 Da LogP 2.63 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664418	P33316	6.82	455.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(O…`
CHEMBL3659897	P33316	6.80	499.6 Da LogP 2.40 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC…`
CHEMBL3664426	P33316	6.80	455.5 Da LogP 1.48 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OC3CCCC3)c2)c…`
CHEMBL2163865	P33316	6.77	455.5 Da LogP 1.43 TPSA 124.3	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664404	P33316	6.72	497.6 Da LogP 2.46 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2163851	P33316	6.68	409.5 Da LogP 2.18 TPSA 94.8	✓ Ro5	✓ Clean	`O=c1ccn(CCCCc2cnnn2CCc2cccc(OCC3CC3)c2)c(=O)[nH…`
CHEMBL2163857	P33316	6.68	467.6 Da LogP 2.77 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3659900	P33316	6.68	479.6 Da LogP 2.32 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664401	P33316	6.68	569.7 Da LogP 3.19 TPSA 128.7	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)c2cc…`
CHEMBL3664429	P33316	6.68	467.5 Da LogP 1.14 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2048476	P33316	6.64	597.8 Da LogP 5.70 TPSA 95.4	2 viol.	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL3664434	P33316	6.64	465.5 Da LogP 1.52 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664435	P33316	6.64	483.4 Da LogP 1.66 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664403	P33316	6.62	535.6 Da LogP 2.68 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2ccc(F)cc2)c2ccc(F)c(…`
CHEMBL3664494	P33316	6.62	465.6 Da LogP 2.37 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL3664477	P33316	6.60	439.5 Da LogP 1.93 TPSA 110.3	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664405	P33316	6.57	437.5 Da LogP 1.34 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O…`
CHEMBL3664480	P33316	6.57	448.5 Da LogP 1.07 TPSA 113.5	✓ Ro5	✓ Clean	`O=c1ccn(CC2CCN(S(=O)(=O)NCc3cccc(OCC4CC4)c3)CC2…`
CHEMBL2048480	P33316	6.55	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2cccc(F)c…`
CHEMBL3664421	P33316	6.55	477.6 Da LogP 2.08 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC2(c3cccc(OCC4CC4)c3)CCC…`
CHEMBL2046464	P33316	6.54	433.5 Da LogP 2.24 TPSA 95.4	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL2048443	P33316	6.52	556.3 Da LogP 0.86 TPSA 223.9	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(…`
CHEMBL2048481	P33316	6.51	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccc(F)cc…`
CHEMBL3664439	P33316	6.51	439.5 Da LogP 1.62 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)…`
CHEMBL1234349	P33316	6.50	469.6 Da LogP 1.66 TPSA 112.5	✓ Ro5	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c…`
CHEMBL3659899	P33316	6.48	423.5 Da LogP 1.12 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664413	P33316	6.48	465.6 Da LogP 2.01 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(…`
CHEMBL3664424	P33316	6.48	477.6 Da LogP 2.29 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2cccc(OC3CCCC3)c…`
CHEMBL3664502	P33316	6.48	423.5 Da LogP 0.81 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)…`
CHEMBL2057600	P33316	6.47	451.5 Da LogP 1.54 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(O…`
CHEMBL2147978	P33316	6.47	407.5 Da LogP 1.64 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cccc(S(=O)(=O)NC(C)(C)CC/C=C/Cn2ccc(=O)[nH]…`
CHEMBL2048469	P33316	6.46	469.5 Da LogP 2.52 TPSA 95.4	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL2163867	P33316	6.46	471.5 Da LogP 2.38 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664478	P33316	6.46	505.5 Da LogP 2.70 TPSA 110.3	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(F)…`
CHEMBL2163861	P33316	6.44	439.5 Da LogP 2.01 TPSA 115.0	✓ Ro5	✓ Clean	`C=CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[n…`
CHEMBL3664410	P33316	6.44	469.5 Da LogP 1.68 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)…`
CHEMBL3664412	P33316	6.44	463.6 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)C2CC…`
CHEMBL3664443	P33316	6.43	435.5 Da LogP 0.98 TPSA 119.5	✓ Ro5	✓ Clean	`C#C[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2cc…`
CHEMBL3664508	P33316	6.42	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2c…`
CHEMBL2163877	P33316	6.41	409.5 Da LogP 2.18 TPSA 94.8	✓ Ro5	✓ Clean	`O=c1ccn(CCCCc2cnnn2CCc2ccccc2OCC2CC2)c(=O)[nH]1`
CHEMBL3664507	P33316	6.40	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccc(F)cc2)c2c…`
CHEMBL2147984	P33316	6.39	465.5 Da LogP 2.27 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)…`
CHEMBL3664436	P33316	6.39	501.4 Da LogP 2.12 TPSA 119.5	1 viol.	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664445	P33316	6.39	429.5 Da LogP 0.93 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664475	P33316	6.39	419.5 Da LogP 1.39 TPSA 110.3	✓ Ro5	✓ Clean	`O=c1ccn(C/C=C/CCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(…`
CHEMBL2147983	P33316	6.37	469.6 Da LogP 2.95 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)…`
CHEMBL3664448	P33316	6.37	439.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc…`
CHEMBL3664447	P33316	6.34	439.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2cc…`
CHEMBL3664503	P33316	6.34	453.5 Da LogP 0.75 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664444	P33316	6.33	435.5 Da LogP 0.98 TPSA 119.5	✓ Ro5	✓ Clean	`C#C[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2c…`
CHEMBL3664506	P33316	6.32	469.6 Da LogP 1.66 TPSA 112.5	✓ Ro5	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2cccc…`
CHEMBL3664441	P33316	6.31	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664433	P33316	6.29	453.6 Da LogP 2.01 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664454	P33316	6.29	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664467	P33316	6.28	421.5 Da LogP 1.62 TPSA 110.3	✓ Ro5	✓ Clean	`O=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)…`
CHEMBL2163860	P33316	6.26	455.6 Da LogP 2.48 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`

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
ZINC116099733	0.844	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
ZINC8217150	0.778	388.2 Da LogP -1.59 TPSA 197.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(…`
ZINC13514392	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)…`
ZINC1532629	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c…`
ZINC3869888	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC3869889	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC3869890	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC4228260	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC6524723	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c…`
ZINC12501922	0.750	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[…`
ZINC13436738	0.750	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC13436741	0.750	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13436743	0.750	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[…`
ZINC13436745	0.750	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC863947970	0.614	348.4 Da LogP 3.61 TPSA 64.3	✓ Ro5	✓ Clean	`N#CCCCC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC105325	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC155696	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC2556389	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC3635934	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC3869842	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC4124398	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC56350	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC8613701	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC585081098	0.578	365.4 Da LogP 3.77 TPSA 55.4	✓ Ro5	✓ Clean	`O=S(=O)(CCC(F)(F)F)NCc1cccc(OC2CCCCC2)c1`
ZINC863947978	0.571	325.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`COCC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC5618789	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3…`
ZINC5618790	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3c…`
ZINC5618792	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3c…`
ZINC5618793	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3cc…`
ZINC35636069	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655887	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655889	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC44460318	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC4490939	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585026	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585028	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC8585030	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585032	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC13673329	0.556	382.4 Da LogP -0.10 TPSA 127.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3…`
ZINC71842002	0.552	445.6 Da LogP 2.04 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN1CC…`
ZINC31438809	0.547	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC4918789	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC4918794	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O…`
ZINC4918798	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(…`
ZINC4918802	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC585128462	0.544	338.4 Da LogP 1.79 TPSA 83.6	✓ Ro5	✓ Clean	`NC(=O)CC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC12503831	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC12503833	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC2026984	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`
ZINC9235501	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.