Protein profile

PA5530

MFS dicarboxylate transporter

Genome: NC_002516.2

Gene: PA5530 Structure source: AlphaFold UniProt Q9HT43

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Amino acids 435

Annotations 8

Features 55

PDB binders 0

Druggability 0.806

Overview

Basic information about this protein and its source genome.

Accession: PA5530
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5530
Status: annotated
Amino acids: 435
Structure source: AlphaFold

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0015294 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: solute(out) + cation(out) = solute(in) + cation(in). GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0007231 The series of molecular signals initiated in response to osmotic change. GO:1905647 The directed movement of proline from outside of a cell into the cytoplasmic compartment. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.806

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015294 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: solute(out) + cation(out) = solute(in) + cation(in).
GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0007231 The series of molecular signals initiated in response to osmotic change.
GO:1905647 The directed movement of proline from outside of a cell into the cytoplasmic compartment.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

55 records

Show feature table

Start	End	DB	Term	Name
281	303	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	433	FunFam	G3DSA:1.20.1250.20:FF:000300	Dicarboxylate MFS transporter
58	376	Pfam	PF07690	Major Facilitator Superfamily
58	376	InterPro	IPR011701	Major facilitator superfamily
245	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
337	359	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	430	PANTHER	PTHR43528	ALPHA-KETOGLUTARATE PERMEASE
159	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
183	193	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
118	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	266	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	213	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	158	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
282	299	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
372	394	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	427	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
22	427	InterPro	IPR020846	Major facilitator superfamily domain
299	316	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
299	316	InterPro	IPR005829	Sugar transporter, conserved site
194	213	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
311	330	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	234	FunFam	G3DSA:1.20.1250.20:FF:000001	Dicarboxylate MFS transporter
394	404	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
82	92	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
405	423	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	433	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
242	433	InterPro	IPR036259	MFS transporter superfamily
159	181	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	60	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
372	393	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
61	81	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
404	423	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	415	NCBIfam	TIGR00883	metabolite/H+ symporter
29	415	InterPro	IPR004736	MFS transporter, metabolite:H symporter
113	117	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
263	281	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
336	360	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
117	139	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	44	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
331	335	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	430	SUPERFAMILY	SSF103473	MFS general substrate transporter
21	430	InterPro	IPR036259	MFS transporter superfamily
424	435	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
93	112	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
93	112	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
300	310	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	241	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
15	241	InterPro	IPR036259	MFS transporter superfamily
310	327	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	157	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
132	157	InterPro	IPR005829	Sugar transporter, conserved site
23	427	CDD	cd17367	MFS_KgtP
361	371	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
64	86	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
214	244	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA5530	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				0.806
2				0.511

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.

70 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.

No PDB ligands found through similar proteins.

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
CHEMBL4452486	P19357	7.62	581.7 Da LogP 5.19 TPSA 137.7	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N…`
CHEMBL4529010	P19357	7.33	565.7 Da LogP 5.95 TPSA 128.5	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCCCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)…`
CHEMBL4469586	P19357	7.12	494.5 Da LogP 4.06 TPSA 108.6	✓ Ro5	✓ Clean	`NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCC3COCCO3)c3sccc2…`
CHEMBL4550275	P19357	6.96	491.6 Da LogP 5.30 TPSA 103.0	1 viol.	✓ Clean	`NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3cscn3)c3sccc23…`
CHEMBL4539293	P19357	6.92	580.7 Da LogP 4.76 TPSA 140.5	1 viol.	✓ Clean	`CC(C)(C)NC(=O)NCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N…`
CHEMBL4466592	P19357	6.85	485.5 Da LogP 5.24 TPSA 103.0	1 viol.	✓ Clean	`NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)c3sccc2…`
CHEMBL4588796	P19357	6.85	452.5 Da LogP 4.29 TPSA 99.4	✓ Ro5	✓ Clean	`COCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12`
CHEMBL4435909	P19357	6.64	537.6 Da LogP 5.17 TPSA 128.5	2 viol.	✓ Clean	`CCOC(=O)NCCCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2…`
CHEMBL4570366	P19357	6.64	496.6 Da LogP 4.31 TPSA 108.6	✓ Ro5	✓ Clean	`COCCOCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2cc…`
CHEMBL4439282	P19357	6.19	408.5 Da LogP 4.28 TPSA 90.1	✓ Ro5	✓ Clean	`COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12`
CHEMBL2042328	P19357	—	482.7 Da LogP 7.77 TPSA 43.4	1 viol.	✓ Clean	`C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@…`
CHEMBL2042333	P19357	—	440.7 Da LogP 7.20 TPSA 37.3	1 viol.	✓ Clean	`C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@…`
CHEMBL3290685	P19357	—	570.9 Da LogP 9.47 TPSA 43.4	2 viol.	✓ Clean	`C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@…`
CHEMBL3290953	P19357	—	715.0 Da LogP 10.87 TPSA 59.0	2 viol.	✓ Clean	`CC1(C)[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@H…`
CHEMBL4171968	P19357	—	470.5 Da LogP 5.69 TPSA 51.7	1 viol.	✓ Clean	`COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3…`
CHEMBL4744436	P19357	—	446.5 Da LogP 4.11 TPSA 99.1	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1ccc(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c…`
CHEMBL4757323	P19357	—	404.4 Da LogP 3.11 TPSA 99.1	✓ Ro5	✓ Clean	`CCOC(=O)C(C)Oc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[…`
CHEMBL4760602	P19357	—	418.5 Da LogP 3.50 TPSA 99.1	✓ Ro5	✓ Clean	`CCOC(=O)C(C)(C)Oc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=…`
CHEMBL4763010	P19357	—	434.5 Da LogP 3.11 TPSA 108.3	✓ Ro5	✓ Clean	`CCOC(=O)C(C)Oc1ccc(-c2nc3c(cnn3-c3ccc(OC)cc3)c(…`
CHEMBL5555864	P19357	—	522.5 Da LogP 6.44 TPSA 74.0	2 viol.	✓ Clean	`CC1=C(C(=O)NCCc2c[nH]c3ccccc23)C(c2ccc(Cl)c(Cl)…`

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
ZINC1772820548	1.000	452.5 Da LogP 4.29 TPSA 99.4	✓ Ro5	✓ Clean	`COCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12`
ZINC12149021	0.750	378.4 Da LogP 4.39 TPSA 42.4	✓ Ro5	✓ Clean	`CC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1`
ZINC12454687	0.724	392.5 Da LogP 4.78 TPSA 42.4	✓ Ro5	✓ Clean	`CCC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1`
ZINC5906671	0.712	332.4 Da LogP 3.17 TPSA 72.8	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1`
ZINC12246947	0.689	463.6 Da LogP 4.24 TPSA 62.7	✓ Ro5	✓ Clean	`CN(C)C(=O)CCC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F…`
ZINC14986317	0.677	458.5 Da LogP 4.73 TPSA 60.3	✓ Ro5	✓ Clean	`Cc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c…`
ZINC6009131	0.672	318.3 Da LogP 2.78 TPSA 72.8	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1`
ZINC14996315	0.672	404.5 Da LogP 4.78 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(C1CC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1`
ZINC15002929	0.656	420.5 Da LogP 4.35 TPSA 60.9	✓ Ro5	✓ Clean	`COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(OC)…`
ZINC15002932	0.656	420.5 Da LogP 4.35 TPSA 60.9	✓ Ro5	✓ Clean	`COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(OC)c…`
ZINC11912569	0.632	481.5 Da LogP 4.73 TPSA 72.6	✓ Ro5	✓ Clean	`O=C(c1cnn2cccnc12)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(…`
ZINC14888724	0.627	458.5 Da LogP 4.58 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccnn1CC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc…`
ZINC6499516	0.625	344.4 Da LogP 2.15 TPSA 89.9	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH…`
ZINC6499517	0.625	344.4 Da LogP 2.15 TPSA 89.9	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1`
ZINC12150901	0.621	444.5 Da LogP 4.27 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(Cn1ccnc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2…`
ZINC14889161	0.621	461.6 Da LogP 4.86 TPSA 45.7	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc…`
ZINC15001744	0.618	472.6 Da LogP 4.88 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1cc(C)n(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)…`
ZINC12100234	0.603	392.5 Da LogP 3.95 TPSA 60.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OC)c(OC)c2)cc1`
ZINC14970695	0.600	472.6 Da LogP 4.97 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccn(CCC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc…`
ZINC13285574	0.597	438.4 Da LogP 4.79 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c…`
ZINC13285576	0.597	438.4 Da LogP 4.79 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1…`
ZINC17724573	0.597	348.4 Da LogP 2.88 TPSA 93.0	✓ Ro5	✓ Clean	`CCOc1cc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)ccc1O`
ZINC12321820	0.588	389.4 Da LogP 2.19 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(cnn2-c2ccccc2)c…`
ZINC12321821	0.588	389.4 Da LogP 2.19 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(cnn2-c2ccccc2)c(…`
ZINC17721626	0.583	322.8 Da LogP 3.43 TPSA 63.6	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1`
ZINC5650193	0.583	367.2 Da LogP 3.54 TPSA 63.6	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccc(Br)cc2)nc2c1cnn2-c1ccccc1`
ZINC811249	0.577	394.3 Da LogP 4.77 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc…`
ZINC811251	0.577	394.3 Da LogP 4.77 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc…`
ZINC14987163	0.576	407.5 Da LogP 4.00 TPSA 45.7	✓ Ro5	✓ Clean	`CN(C)CCOc1cccc(CN(Cc2ccccn2)C(=O)c2ccc(F)cc2)c1`
ZINC16181349	0.567	365.4 Da LogP 4.90 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc(CN(C)C(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1`
ZINC55342387	0.563	366.4 Da LogP 3.37 TPSA 62.4	✓ Ro5	✓ Clean	`COc1ccc(CN(Cc2cccc(F)c2)C(=O)c2ccc(=O)[nH]c2)cc1`
ZINC6493042	0.559	372.5 Da LogP 2.85 TPSA 89.9	✓ Ro5	✓ Clean	`CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[n…`
ZINC5981753	0.556	302.3 Da LogP 3.08 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1`
ZINC12248111	0.554	404.5 Da LogP 4.65 TPSA 51.7	✓ Ro5	✓ Clean	`COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(C)c…`
ZINC12248112	0.554	404.5 Da LogP 4.65 TPSA 51.7	✓ Ro5	✓ Clean	`COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(C)cc…`
ZINC91707120	0.552	299.4 Da LogP 3.02 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cccc(OCCc2ccc(C(=O)N(C)C)cc2)c1`
ZINC6639285	0.551	333.2 Da LogP 4.45 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1`
ZINC32796497	0.541	350.4 Da LogP 4.07 TPSA 42.4	✓ Ro5	✓ Clean	`CN(Cc1ccc(F)cc1)C(=O)c1ccc(OCc2ccncc2)cc1`
ZINC11786430	0.540	390.5 Da LogP 4.65 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N(Cc1ccc(OCCc2ccc(F)cc2)cc1)C1CC1`
ZINC6627774	0.538	378.4 Da LogP 2.80 TPSA 91.3	✓ Ro5	✓ Clean	`COc1cc(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc(OC)c…`
ZINC9483228	0.537	456.6 Da LogP 4.79 TPSA 77.2	✓ Ro5	✓ Clean	`C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC…`
ZINC9483232	0.537	456.6 Da LogP 4.79 TPSA 77.2	✓ Ro5	✓ Clean	`C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc…`
ZINC97528884	0.536	379.4 Da LogP 3.82 TPSA 55.3	✓ Ro5	✓ Clean	`COc1cccc(CN(CCc2ccc(F)cc2)C(=O)c2cncnc2C)c1`
ZINC6697964	0.536	273.3 Da LogP 3.11 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(CN(C)C(=O)c2ccc(F)cc2)cc1`
ZINC12444277	0.533	455.5 Da LogP 3.01 TPSA 119.7	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c…`
ZINC12444278	0.533	455.5 Da LogP 3.01 TPSA 119.7	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c3…`
ZINC628875	0.533	364.4 Da LogP 3.94 TPSA 71.2	✓ Ro5	✓ Clean	`COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[…`
ZINC628877	0.533	364.4 Da LogP 3.94 TPSA 71.2	✓ Ro5	✓ Clean	`COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[n…`
ZINC6715598	0.533	270.3 Da LogP 2.75 TPSA 42.4	✓ Ro5	✓ Clean	`CCN(Cc1ccncc1)C(=O)c1cccc(OC)c1`
ZINC9204858	0.532	339.4 Da LogP 4.27 TPSA 42.7	✓ Ro5	✓ Clean	`COc1ccc(CN(Cc2ccco2)C(=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.