Protein profile

PA3296

alkaline phosphatase

Genome: NC_002516.2

Gene: PA3296 phoA Structure source: AlphaFold UniProt P35483

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Amino acids 476

Annotations 8

Features 33

PDB binders 4

Druggability 0.685

Overview

Basic information about this protein and its source genome.

Accession: PA3296
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3296 phoA
Status: annotated
Amino acids: 476
Structure source: AlphaFold

3.1.3.1

GO:0005576 The space external to the outermost structure of a cell. For cells without external protective or external encapsulating structures this refers to space outside of the plasma membrane. This term covers the host cell environment outside an intracellular parasite. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0004035 Catalysis of the reaction: a phosphate monoester + H2O = an alcohol + phosphate, with an alkaline pH optimum. GO:0046872 Binding to a metal ion. GO:0015628 The process in which proteins are secreted across the outer membrane of Gram-negative bacteria by the type II secretion system. Proteins using this pathway are first translocated across the cytoplasmic membrane via the Sec or Tat pathways. GO:0043952 The process in which unfolded proteins are transported across the cytoplasmic membrane in Gram-positive and Gram-negative bacteria by the Sec complex, in a process involving proteolytic cleavage of an N-terminal signal peptide.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.231
Human E-value: 7.86e-35
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Periplasmic

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 0.685

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTPGYPLALSLAVSMAVLGSALPAQARQDDPSLFNRQARGELSEYGGARRVEQDLTQALKQSLSKKKAKNVILLIGDGMGDSEITVARNYARGAGGYFKGIDALPLTGQYTHYSLHKDSGLPDYVTDSAASATAWSTGVKSYNGAIGVDIHEQPHRNLLELAKLNGKATGNVSTAELQDATPAALLAHVTARKCYGPEATSKQCPSNALENGGAGSITEQWLKTRPDVVLGGGAATFAETAKAGRYAGKTLRAQAEARGYRIVENLDELKAVRRANQKQPLIGLFAPGNMPVRWLGPTATYHGNLNQPAVSCEANPKRTADIPTLAQMTSKAIELLKDNPNGFFLQVEGASIDKQDHAANPCGQIGETVDLDEAVQKALAFAKADGETLVIVTADHAHSSQIIPPETAAPGLTQLLTTKDGAPLAISYGNSEESSQEHTGTQLRIAAYGPQAANVTGLTDQTDLFFTIRRALNLRD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

3.1.3.1

Gene Ontology (GO)

GO:0005576 The space external to the outermost structure of a cell. For cells without external protective or external encapsulating structures this refers to space outside of the plasma membrane. This term covers the host cell environment outside an intracellular parasite.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0004035 Catalysis of the reaction: a phosphate monoester + H2O = an alcohol + phosphate, with an alkaline pH optimum.
GO:0046872 Binding to a metal ion.
GO:0015628 The process in which proteins are secreted across the outer membrane of Gram-negative bacteria by the type II secretion system. Proteins using this pathway are first translocated across the cytoplasmic membrane via the Sec or Tat pathways.
GO:0043952 The process in which unfolded proteins are transported across the cytoplasmic membrane in Gram-positive and Gram-negative bacteria by the Sec complex, in a process involving proteolytic cleavage of an N-terminal signal peptide.
GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
16	430	PANTHER	PTHR11596	ALKALINE PHOSPHATASE
16	430	InterPro	IPR001952	Alkaline phosphatase
69	473	CDD	cd16012	ALP
69	473	InterPro	IPR001952	Alkaline phosphatase
125	133	ProSitePatterns	PS00123	Alkaline phosphatase active site.
125	133	InterPro	IPR018299	Alkaline phosphatase, active site
1	26	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
27	476	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
435	473	Pfam	PF00245	Alkaline phosphatase
435	473	InterPro	IPR001952	Alkaline phosphatase
68	434	Pfam	PF00245	Alkaline phosphatase
68	434	InterPro	IPR001952	Alkaline phosphatase
19	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
28	475	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
28	475	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
1	26	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
69	475	SMART	SM00098	alk_phosph_2
69	475	InterPro	IPR001952	Alkaline phosphatase
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
40	474	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
40	474	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
225	235	PRINTS	PR00113	Alkaline phosphatase signature
225	235	InterPro	IPR001952	Alkaline phosphatase
324	353	PRINTS	PR00113	Alkaline phosphatase signature
324	353	InterPro	IPR001952	Alkaline phosphatase
68	88	PRINTS	PR00113	Alkaline phosphatase signature
68	88	InterPro	IPR001952	Alkaline phosphatase
125	140	PRINTS	PR00113	Alkaline phosphatase signature
125	140	InterPro	IPR001952	Alkaline phosphatase
162	182	PRINTS	PR00113	Alkaline phosphatase signature
162	182	InterPro	IPR001952	Alkaline phosphatase

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 PA3296	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
1				0.685
2				0.381

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.

154 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
AF3	1KHJ	P00634	84.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al](F)F`
MMQ	1EW9	P00634	126.1 Da LogP -1.21 TPSA 63.2	✓ Ro5	✓ Clean	`C(P(=O)([O-])[O-])S`
PAE	1EW8	P00634	140.0 Da LogP -0.75 TPSA 94.8	✓ Ro5	✓ Clean	`C(C(=O)O)P(=O)(O)O`
WO4	5C66	P00634	247.8 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][W](=O)(=O)[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
CHEMBL5748322	P05186	9.40	493.8 Da LogP 2.40 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1c2cc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)(F)F)cnc2OC…`
CHEMBL6001738	P05186	9.40	439.9 Da LogP 1.51 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1CC[C@…`
CHEMBL5777450	P05186	9.30	453.9 Da LogP 2.17 TPSA 107.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@@…`
CHEMBL5836952	P05186	9.30	496.9 Da LogP 1.88 TPSA 136.2	✓ Ro5	✓ Clean	`COC(=O)N[C@@H]1C[C@@H]2COc3ncc(NS(=O)(=O)c4cc(C…`
CHEMBL5862935	P05186	9.22	437.4 Da LogP 1.54 TPSA 107.1	✓ Ro5	✓ Clean	`CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)OC[…`
CHEMBL5870362	P05186	9.22	496.9 Da LogP 1.88 TPSA 136.2	✓ Ro5	✓ Clean	`COC(=O)N[C@H]1C[C@@H]2COc3ncc(NS(=O)(=O)c4cc(Cl…`
CHEMBL6028619	P05186	9.22	407.4 Da LogP 2.08 TPSA 106.6	✓ Ro5	✓ Clean	`CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC1(CC1…`
CHEMBL5935757	P05186	9.10	441.9 Da LogP 2.49 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@@…`
CHEMBL5864273	P05186	9.05	439.9 Da LogP 1.51 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@@…`
CHEMBL6016114	P05186	9.05	493.8 Da LogP 2.40 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1c2cc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)(F)F)cnc2OC…`
CHEMBL6030165	P05186	9.05	439.9 Da LogP 1.51 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@H…`
CHEMBL5759650	P05186	9.00	405.4 Da LogP 1.04 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(CO)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC1(CC1…`
CHEMBL5799890	P05186	8.96	409.9 Da LogP 2.20 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC1(CC1…`
CHEMBL5927332	P05186	8.96	439.9 Da LogP 1.40 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)[C@@…`
CHEMBL5791173	P05186	8.92	458.3 Da LogP 1.14 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5800442	P05186	8.92	423.4 Da LogP 1.00 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@@H…`
CHEMBL5994885	P05186	8.92	423.9 Da LogP 2.54 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1CCC[C…`
CHEMBL5761686	P05186	8.85	460.9 Da LogP 2.80 TPSA 119.5	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(c1cc…`
CHEMBL5792861	P05186	8.85	493.8 Da LogP 2.29 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1[C@@H](O)C[C@H]2COc3ncc(NS(=O)(=O)c4cc(Cl)c…`
CHEMBL5855363	P05186	8.85	437.9 Da LogP 2.82 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)CCC[…`
CHEMBL5905450	P05186	8.85	383.8 Da LogP 1.67 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NCCO2`
CHEMBL5935744	P05186	8.85	493.8 Da LogP 2.40 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1c2cc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)(F)F)cnc2OC…`
CHEMBL5980335	P05186	8.85	422.4 Da LogP 0.72 TPSA 109.9	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)NC[C…`
CHEMBL5808988	P05186	8.82	535.9 Da LogP 2.97 TPSA 124.1	1 viol.	✓ Clean	`CC(=O)O[C@H]1C[C@@H]2COc3ncc(NS(=O)(=O)c4cc(Cl)…`
CHEMBL5845255	P05186	8.82	423.4 Da LogP 1.00 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@H]…`
CHEMBL5874970	P05186	8.82	413.8 Da LogP 1.03 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5878735	P05186	8.80	477.4 Da LogP 1.89 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1c2cc(NS(=O)(=O)c3cc(F)ccc3OC(F)(F)F)cnc2OC[…`
CHEMBL6058008	P05186	8.80	467.8 Da LogP 1.92 TPSA 126.9	✓ Ro5	✓ Clean	`O=C1N[C@@H](CO)COc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC…`
CHEMBL5813238	P05186	8.77	397.8 Da LogP 2.06 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5845911	P05186	8.77	411.9 Da LogP 2.45 TPSA 106.6	✓ Ro5	✓ Clean	`CC[C@H]1COc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=…`
CHEMBL6057739	P05186	8.74	438.9 Da LogP 1.24 TPSA 109.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)NC[…`
CHEMBL5885075	P05186	8.72	463.8 Da LogP 3.09 TPSA 106.6	✓ Ro5	✓ Clean	`O=C1NC2(CC2)COc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)…`
CHEMBL5995142	P05186	8.72	427.9 Da LogP 1.42 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5768221	P05186	8.70	459.9 Da LogP 2.79 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1CC(F)…`
CHEMBL5782929	P05186	8.66	393.4 Da LogP 1.68 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC1(CC1)…`
CHEMBL5954693	P05186	8.66	423.9 Da LogP 2.43 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)CC[C…`
CHEMBL5955965	P05186	8.64	419.4 Da LogP 2.63 TPSA 108.2	✓ Ro5	✓ Clean	`CCOc1ncc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@@…`
CHEMBL5842848	P05186	8.62	477.4 Da LogP 1.89 TPSA 118.1	✓ Ro5	✓ Clean	`O=C1c2cc(NS(=O)(=O)c3cc(F)ccc3OC(F)(F)F)cnc2OC[…`
CHEMBL5924721	P05186	8.62	435.9 Da LogP 2.76 TPSA 108.2	✓ Ro5	✓ Clean	`CCc1nnc2n1CCOc1ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc1…`
CHEMBL5780490	P05186	8.59	421.9 Da LogP 2.50 TPSA 108.2	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1nnc(C)n1C…`
CHEMBL5914671	P05186	8.57	447.4 Da LogP 2.57 TPSA 106.6	✓ Ro5	✓ Clean	`O=C1NC2(CC2)COc2ncc(NS(=O)(=O)c3cc(F)ccc3OC(F)(…`
CHEMBL5825496	P05186	8.55	418.5 Da LogP 3.24 TPSA 95.3	✓ Ro5	✓ Clean	`CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@@…`
CHEMBL5831559	P05186	8.55	449.9 Da LogP 3.32 TPSA 108.2	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1nnc(C(C)C…`
CHEMBL5763157	P05186	8.52	421.9 Da LogP 2.76 TPSA 108.2	✓ Ro5	✓ Clean	`COc1ncc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@@…`
CHEMBL5784669	P05186	8.48	439.9 Da LogP 1.66 TPSA 107.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)OC[…`
CHEMBL5974903	P05186	8.47	404.4 Da LogP 2.68 TPSA 95.3	✓ Ro5	✓ Clean	`CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2`
CHEMBL6053509	P05186	8.47	437.8 Da LogP 2.56 TPSA 106.6	✓ Ro5	✓ Clean	`O=C1NCCOc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC(F)(F)F)c…`
CHEMBL5961022	P05186	8.46	381.4 Da LogP 1.54 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H](…`
CHEMBL6059232	P05186	8.46	420.9 Da LogP 3.36 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@@…`
CHEMBL5886817	P05186	8.44	397.4 Da LogP 0.51 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H](…`
CHEMBL5946619	P05186	8.44	405.4 Da LogP 2.07 TPSA 108.2	✓ Ro5	✓ Clean	`CCOc1ncc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2`
CHEMBL5753335	P05186	8.42	409.4 Da LogP -0.13 TPSA 147.1	✓ Ro5	✓ Clean	`COc1ccc(CO)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL6036860	P05186	8.42	425.9 Da LogP 2.26 TPSA 107.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)OC[C…`
CHEMBL5912174	P05186	8.41	411.9 Da LogP 2.40 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)[C@…`
CHEMBL5739810	P05186	8.40	367.4 Da LogP 1.15 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NCCO2`
CHEMBL5984392	P05186	8.39	451.4 Da LogP 1.40 TPSA 126.9	✓ Ro5	✓ Clean	`O=C1N[C@@H](CO)COc2ncc(NS(=O)(=O)c3cc(F)ccc3OC(…`
CHEMBL461194	P05186	8.38	334.6 Da LogP 2.76 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1`
CHEMBL5783267	P05186	8.38	418.5 Da LogP 3.24 TPSA 95.3	✓ Ro5	✓ Clean	`CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@H…`
CHEMBL5770812	P05186	8.37	439.9 Da LogP 1.40 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)[C@H…`
CHEMBL5990574	P05186	8.32	379.4 Da LogP 0.51 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(CO)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NCCO2`
CHEMBL5746362	P05186	8.29	421.9 Da LogP 2.59 TPSA 108.2	✓ Ro5	✓ Clean	`CCOc1ncc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2`
CHEMBL5739562	P05186	8.24	439.9 Da LogP 1.51 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1CC[C@…`
CHEMBL5830540	P05186	8.24	421.9 Da LogP 2.76 TPSA 108.2	✓ Ro5	✓ Clean	`COc1ncc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@H…`
CHEMBL5767647	P05186	8.23	406.9 Da LogP 2.80 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1nccn1CCO2`
CHEMBL1569928	P05186	8.22	348.8 Da LogP 3.70 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
CHEMBL569639	P05186	8.22	393.3 Da LogP 3.81 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
CHEMBL5742601	P05186	8.21	411.9 Da LogP 2.40 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)C(C…`
CHEMBL5803629	P05186	8.21	427.9 Da LogP 1.37 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(CCO)C…`
CHEMBL5902255	P05186	8.20	397.8 Da LogP 2.01 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)CCO2`
CHEMBL5831043	P05186	8.19	406.9 Da LogP 2.80 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2`
CHEMBL5999385	P05186	8.19	395.4 Da LogP 1.88 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)[C@@…`
CHEMBL6004865	P05186	8.17	468.9 Da LogP 1.51 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5789090	P05186	8.16	420.9 Da LogP 3.36 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1[C@H…`
CHEMBL5984161	P05186	8.15	439.9 Da LogP 1.51 TPSA 118.1	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1C[C@H…`
CHEMBL6001898	P05186	8.14	425.9 Da LogP 2.79 TPSA 97.8	✓ Ro5	✓ Clean	`CC[C@H]1COc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=…`
CHEMBL5751846	P05186	8.07	407.8 Da LogP 2.20 TPSA 108.2	✓ Ro5	✓ Clean	`COc1ncc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2`
CHEMBL5850312	P05186	8.06	425.9 Da LogP 2.69 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N[C@@H]…`
CHEMBL5932177	P05186	8.04	534.0 Da LogP 3.08 TPSA 127.3	1 viol.	✓ Clean	`COc1ccc(CN2CCOc3ncc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc…`
CHEMBL5997479	P05186	7.97	441.9 Da LogP 2.03 TPSA 107.1	✓ Ro5	✓ Clean	`COCCN1CCOc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C1=O`
CHEMBL5740446	P05186	7.90	434.4 Da LogP 2.30 TPSA 104.6	✓ Ro5	✓ Clean	`COCCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CC…`
CHEMBL5815702	P05186	7.90	395.4 Da LogP 1.88 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)C(C)…`
CHEMBL5994796	P05186	7.90	381.4 Da LogP 1.49 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)CCO2`
CHEMBL5846219	P05186	7.89	411.9 Da LogP 2.40 TPSA 97.8	✓ Ro5	✓ Clean	`CCN1CCOc2ncc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2C1=O`
CHEMBL5780523	P05186	7.88	423.9 Da LogP 2.54 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N1CCC[C…`
CHEMBL5913683	P05186	7.88	460.9 Da LogP 2.98 TPSA 110.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(c1ccc…`
CHEMBL6043180	P05186	7.87	349.4 Da LogP 1.01 TPSA 106.6	✓ Ro5	✓ Clean	`COc1ccccc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NCCO2`
CHEMBL4214913	P05186	7.85	386.2 Da LogP 1.75 TPSA 111.4	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1`
CHEMBL5765653	P05186	7.84	454.9 Da LogP 1.12 TPSA 126.9	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(C(=O…`
CHEMBL567850	P05186	7.82	344.4 Da LogP 3.05 TPSA 77.5	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1`
CHEMBL4208605	P05186	7.80	341.8 Da LogP 1.64 TPSA 111.4	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1`
CHEMBL4217036	P05186	7.72	325.3 Da LogP 1.13 TPSA 111.4	✓ Ro5	✓ Clean	`COc1ccc(F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1`
CHEMBL4213116	P05186	7.64	404.9 Da LogP 4.22 TPSA 77.5	✓ Ro5	✓ Clean	`COc1ccc(-c2cncc(NS(=O)(=O)c3cc(Cl)ccc3OC)c2)cc1`
CHEMBL6057925	P05186	7.64	395.4 Da LogP 1.88 TPSA 97.8	✓ Ro5	✓ Clean	`CCN1CCOc2ncc(NS(=O)(=O)c3cc(F)ccc3OC)cc2C1=O`
CHEMBL6063964	P05186	7.61	460.9 Da LogP 2.98 TPSA 110.7	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(c1ccc…`
CHEMBL5968194	P05186	7.60	496.9 Da LogP 0.89 TPSA 136.2	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)NC(C(=O…`
CHEMBL4215759	P05186	7.58	382.4 Da LogP 4.06 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
CHEMBL5849589	P05186	7.57	411.9 Da LogP 2.40 TPSA 97.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(=O)N(C)[C@…`
CHEMBL5774090	P05186	7.53	406.9 Da LogP 2.67 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)-n1nccc1CCO2`
CHEMBL450981	P05186	7.51	314.2 Da LogP 2.50 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(NCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1`
CHEMBL512931	P05186	7.46	267.2 Da LogP 1.08 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(NCCO)c1cc(-c2ccc(F)cc2F)n[nH]1`

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
ZINC1153405	1.000	446.6 Da LogP 4.00 TPSA 101.6	✓ Ro5	✓ Clean	`CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)…`
ZINC119978	1.000	290.3 Da LogP 1.55 TPSA 110.4	✓ Ro5	Alert	`Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)…`
ZINC119983	1.000	290.3 Da LogP 1.55 TPSA 110.4	✓ Ro5	Alert	`Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2`
ZINC119985	1.000	290.3 Da LogP 1.55 TPSA 110.4	✓ Ro5	Alert	`Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2`
ZINC119988	1.000	290.3 Da LogP 1.55 TPSA 110.4	✓ Ro5	Alert	`Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2`
ZINC12353732	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC1857524289	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC207766655	1.000	293.3 Da LogP 2.74 TPSA 64.9	✓ Ro5	Alert	`C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21`
ZINC220888018	1.000	341.8 Da LogP 1.64 TPSA 111.4	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1`
ZINC226545	1.000	308.3 Da LogP 1.40 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1`
ZINC2479470	1.000	344.4 Da LogP 3.05 TPSA 77.5	✓ Ro5	✓ Clean	`COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1`
ZINC251799	1.000	290.3 Da LogP 1.26 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1`
ZINC253953001	1.000	334.3 Da LogP 2.44 TPSA 96.9	✓ Ro5	Alert	`COc1cccc(C=NNc2nn3cnnc3c3ccccc23)c1O`
ZINC3406753	1.000	340.4 Da LogP 1.12 TPSA 106.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1`
ZINC3416064	1.000	332.2 Da LogP 2.56 TPSA 62.4	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Br)cc2[C@]12NNc1ccccc1O2`
ZINC3416066	1.000	332.2 Da LogP 2.56 TPSA 62.4	✓ Ro5	✓ Clean	`O=C1Nc2ccc(Br)cc2[C@@]12NNc1ccccc1O2`
ZINC394899	1.000	247.3 Da LogP 2.80 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1`
ZINC4195769	1.000	308.3 Da LogP 1.85 TPSA 79.0	✓ Ro5	✓ Clean	`O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1n[nH]c(Cc2ccccc2)…`
ZINC4243858	1.000	257.1 Da LogP 3.08 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1`
ZINC4880237	1.000	334.3 Da LogP 2.44 TPSA 96.9	✓ Ro5	Alert	`COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1O`
ZINC4970393	1.000	312.8 Da LogP 2.85 TPSA 68.3	✓ Ro5	✓ Clean	`COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1`
ZINC4992727	1.000	222.6 Da LogP 2.43 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccc2Cl)n[nH]1`
ZINC514218	1.000	291.4 Da LogP 3.19 TPSA 55.4	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1`
ZINC524437	1.000	339.3 Da LogP 2.67 TPSA 91.1	✓ Ro5	Alert	`O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(O)c(O)c1`
ZINC52672	1.000	269.1 Da LogP 3.50 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl`
ZINC588463	1.000	291.4 Da LogP 3.19 TPSA 55.4	✓ Ro5	✓ Clean	`CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC628742	1.000	446.6 Da LogP 4.00 TPSA 101.6	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)…`
ZINC6706918	1.000	348.8 Da LogP 3.70 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
ZINC6787	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC72414251	1.000	328.4 Da LogP 3.35 TPSA 68.3	✓ Ro5	✓ Clean	`COc1cc(C)ccc1S(=O)(=O)Nc1cnc2ccccc2c1`
ZINC59255382	0.962	402.5 Da LogP 3.60 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c…`
ZINC630190	0.941	367.5 Da LogP 4.86 TPSA 55.4	✓ Ro5	✓ Clean	`CCOc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1`
ZINC32111883	0.889	402.5 Da LogP 3.60 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c…`
ZINC403946	0.882	290.3 Da LogP 1.26 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1`
ZINC4662692	0.875	321.4 Da LogP 3.28 TPSA 64.6	✓ Ro5	✓ Clean	`CCOc1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1`
ZINC628644	0.875	476.6 Da LogP 4.09 TPSA 110.8	✓ Ro5	✓ Clean	`CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OCC)cc…`
ZINC944057	0.875	476.6 Da LogP 4.09 TPSA 110.8	✓ Ro5	Alert	`CCOc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OCC)cc…`
ZINC241320	0.862	338.4 Da LogP 4.54 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1`
ZINC72414248	0.857	370.5 Da LogP 4.34 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
ZINC405618	0.852	247.3 Da LogP 2.80 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(NS(=O)(=O)c2ccccc2)cc1`
ZINC12926110	0.850	400.4 Da LogP 3.20 TPSA 98.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c…`
ZINC898124	0.838	366.4 Da LogP 2.93 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1`
ZINC4970400	0.837	292.4 Da LogP 2.51 TPSA 68.3	✓ Ro5	✓ Clean	`COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1`
ZINC362054	0.833	275.4 Da LogP 2.78 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC507856	0.833	325.3 Da LogP 3.40 TPSA 50.7	✓ Ro5	✓ Clean	`O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(F)cc1`
ZINC638916	0.833	444.6 Da LogP 3.26 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3ccc(C)cc3)…`
ZINC4897961	0.830	348.4 Da LogP 2.83 TPSA 96.9	✓ Ro5	Alert	`CCOc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1O`
ZINC45284946	0.830	328.4 Da LogP 3.35 TPSA 68.3	✓ Ro5	✓ Clean	`COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1`
ZINC572696	0.828	323.4 Da LogP 4.46 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1`
ZINC3442419	0.825	365.4 Da LogP 0.52 TPSA 118.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(F)cc2)cc1`

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.