Protein profile

PA4136

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA4136 Structure source: AlphaFold UniProt Q9HWP5

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Amino acids 402

Annotations 7

Features 51

PDB binders 4

Druggability 0.878

Overview

Basic information about this protein and its source genome.

Accession: PA4136
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4136
Status: annotated
Amino acids: 402
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:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out). GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical. GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. 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: hit
Human identity (%): 36.885
Human E-value: 1.45e-06
Gut microbiome off-target: hit
Essential (DEG): N
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 0.878

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 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:0015385 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: Na+(out) + H+(in) = Na+(in) + H+(out).
GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
GO:1990961 A process that reduces or removes the toxicity of a xenobiotic by exporting it outside the cell.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.

51 records

Show feature table

Start	End	DB	Term	Name
274	284	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
255	273	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	394	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
347	372	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
284	306	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
72	82	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
53	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	338	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
169	191	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	36	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	351	Pfam	PF07690	Major Facilitator Superfamily
25	351	InterPro	IPR011701	Major facilitator superfamily
17	25	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
171	191	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
255	277	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	395	FunFam	G3DSA:1.20.1720.10:FF:000005	Bcr/CflA family efflux transporter
1	16	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
351	373	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
56	75	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
398	402	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
378	397	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	392	PANTHER	PTHR23502	MAJOR FACILITATOR SUPERFAMILY
244	254	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
103	107	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
378	400	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
341	346	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
373	377	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
130	140	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
223	245	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
192	218	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
83	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
312	340	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	397	SUPERFAMILY	SSF103473	MFS general substrate transporter
10	397	InterPro	IPR036259	MFS transporter superfamily
141	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	129	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	43	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
16	392	NCBIfam	TIGR00710	Bcr/CflA family efflux MFS transporter
16	392	InterPro	IPR004812	Drug resistance transporter Bcr/CmlA subfamily
1	43	Phobius	SIGNAL_PEPTIDE	Signal peptide region
307	311	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
142	164	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	400	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
17	400	InterPro	IPR020846	Major facilitator superfamily domain
44	52	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
285	306	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
82	101	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
107	129	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	170	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
22	387	CDD	cd17320	MFS_MdfA_MDR_like
219	243	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

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

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4136	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				0.878
4				0.416
10				0.345

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
CLM	4ZOW	P0AEY8	323.1 Da LogP 0.91 TPSA 112.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…`
DXC	4ZP0	P0AEY8	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
KHJ	6OOP	P0AEY8	186.3 Da LogP 1.00 TPSA 7.8	✓ Ro5	✓ Clean	`C[n+]1ccc(cc1)c2cc[n+](cc2)C`
LDA	4ZP0	P0AEY8	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[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
CHEMBL50880	Q16572	9.89	476.4 Da LogP 4.11 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL129530	Q16572	9.66	368.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)…`
CHEMBL473547	Q16572	9.60	450.8 Da LogP 4.29 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL330635	Q16572	9.59	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1…`
CHEMBL97524	Q16572	9.52	418.6 Da LogP 4.31 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCC[C@@H]2C[C@@H](O)[C@H](N3CCC(…`
CHEMBL1956465	Q16572	9.49	409.5 Da LogP 3.72 TPSA 43.8	✓ Ro5	✓ Clean	`CCN(C(=O)C[18F])c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL87414	Q16572	9.44	394.5 Da LogP 3.74 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL87594	Q16572	9.44	333.5 Da LogP 3.49 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL95701	Q16572	9.40	480.4 Da LogP 4.42 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(C/C=C/I)[C@@H]2C[C@H]1N1CCC…`
CHEMBL1956464	Q16572	9.36	367.5 Da LogP 3.64 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1CCN(Cc2ccc([18F])cc2)C[C@H]1N1CCC(c2ccc…`
CHEMBL316520	Q16572	9.36	314.5 Da LogP 2.76 TPSA 35.5	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2…`
CHEMBL510679	Q16572	9.35	489.4 Da LogP 4.72 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OC/C=C/I)c2C[C@H]1N1CCC(c2ccccc…`
CHEMBL473751	Q16572	9.32	380.4 Da LogP 3.02 TPSA 83.7	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)C1CCN([C@@H]2Cc3cccc…`
CHEMBL3597321	Q16572	9.23	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1`
CHEMBL314170	Q16572	9.17	502.4 Da LogP 4.21 TPSA 26.7	1 viol.	✓ Clean	`O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3cccc…`
CHEMBL2409366	Q16572	9.11	363.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`[11CH3]Nc1ccc(C(=O)C2CCN([C@H]3Cc4ccccc4C[C@@H]…`
CHEMBL462659	Q16572	9.11	383.5 Da LogP 4.13 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(c2ccccc2)C…`
CHEMBL3597316	Q16572	9.06	441.5 Da LogP 3.47 TPSA 59.0	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C…`
CHEMBL2409373	Q16572	9.03	378.5 Da LogP 3.18 TPSA 43.8	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)…`
CHEMBL95857	Q16572	9.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@@H]2C[C@H]1…`
CHEMBL3597317	Q16572	8.91	485.6 Da LogP 3.49 TPSA 68.2	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCOCCOCCF)cc1)C1CCN([C@@H]2Cc3ccccc3…`
CHEMBL87379	Q62666	8.88	307.4 Da LogP 3.39 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL1645202	Q16572	8.85	325.4 Da LogP 4.61 TPSA 12.5	✓ Ro5	✓ Clean	`FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21`
CHEMBL3597320	Q16572	8.81	415.5 Da LogP 3.60 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(cccc3OCCF)C[C…`
CHEMBL473548	Q16572	8.78	350.5 Da LogP 2.69 TPSA 66.6	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL2064618	Q62666	8.76	437.4 Da LogP 4.80 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1`
CHEMBL3597315	Q16572	8.76	397.5 Da LogP 3.46 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL5849810	Q16572	8.64	427.6 Da LogP 4.56 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H…`
CHEMBL5767700	Q16572	8.62	381.5 Da LogP 3.83 TPSA 40.5	✓ Ro5	✓ Clean	`CSc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL6052535	Q16572	8.62	413.6 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(SCCF)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL1929421	Q62666	8.59	443.6 Da LogP 5.31 TPSA 20.6	1 viol.	✓ Clean	`C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C`
CHEMBL3597324	Q16572	8.57	429.5 Da LogP 4.76 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3…`
CHEMBL473129	Q16572	8.57	353.4 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409374	Q16572	8.52	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL461783	Q16572	8.52	462.4 Da LogP 3.11 TPSA 49.5	✓ Ro5	✓ Clean	`NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)C…`
CHEMBL1271961	Q62666	8.43	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL1186644	Q16572	8.37	335.4 Da LogP 3.11 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL473546	Q16572	8.37	371.9 Da LogP 3.53 TPSA 40.5	✓ Ro5	✓ Clean	`Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL3597318	Q16572	8.33	369.4 Da LogP 2.95 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3c(O)cccc3C[C@H]…`
CHEMBL1089205	Q16572	8.30	341.5 Da LogP 3.17 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccs1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL330386	Q16572	8.28	530.5 Da LogP 5.27 TPSA 26.7	2 viol.	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1…`
CHEMBL5842461	Q16572	8.27	413.5 Da LogP 2.51 TPSA 74.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@…`
CHEMBL5856700	Q16572	8.20	428.6 Da LogP 2.02 TPSA 86.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL6020525	Q16572	8.19	397.5 Da LogP 2.85 TPSA 63.6	✓ Ro5	✓ Clean	`C[S+]([O-])c1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C…`
CHEMBL1271907	Q62666	8.16	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(c2ccccc2)CC1`
CHEMBL3589727	Q62666	8.14	305.4 Da LogP 3.30 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CC=C(c2ccccc2)CC1`
CHEMBL2374420	Q62666	8.13	263.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`[3H]C1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1[3H]`
CHEMBL315146	Q16572	8.12	285.4 Da LogP 3.27 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1`
CHEMBL2409385	Q16572	8.08	366.5 Da LogP 2.51 TPSA 62.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2…`
CHEMBL125795	Q16572	8.07	333.5 Da LogP 3.93 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL338411	Q16572	8.07	285.4 Da LogP 3.70 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1C2CCC1CC(c1ccccc1)C2`
CHEMBL2064616	Q62666	8.03	392.4 Da LogP 4.96 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2Br)CC1`
CHEMBL20721	Q16572	8.00	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1`
CHEMBL2409368	Q16572	8.00	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cncc(F)c1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL318675	Q16572	8.00	422.6 Da LogP 4.81 TPSA 26.7	✓ Ro5	✓ Clean	`O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2ccc(F)cc2)C[C@H]1…`
CHEMBL2047236	Q16572	7.99	532.6 Da LogP 2.39 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C…`
CHEMBL339863	Q16572	7.99	400.4 Da LogP 4.76 TPSA 23.5	✓ Ro5	✓ Clean	`OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2`
CHEMBL461956	Q16572	7.97	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2cc…`
CHEMBL1271906	Q62666	7.96	325.4 Da LogP 3.53 TPSA 23.5	✓ Ro5	✓ Clean	`OC1Cc2cccc(F)c2CC1N1CCC(c2ccccc2)CC1`
CHEMBL207303	Q16572	7.96	430.4 Da LogP 3.21 TPSA 30.0	✓ Ro5	✓ Clean	`OC1CN(Cc2ccccc2Br)CCC1N1CCN(c2ccccc2)CC1`
CHEMBL2047126	Q16572	7.94	520.6 Da LogP 2.52 TPSA 135.5	1 viol.	✓ Clean	`Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3cc…`
CHEMBL3589728	Q62666	7.94	323.4 Da LogP 2.50 TPSA 43.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(O)(c2ccccc2)CC1`
CHEMBL197027	Q16572	7.92	574.4 Da LogP -4.13 TPSA 58.9	1 viol.	✓ Clean	`C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)C…`
CHEMBL2409372	Q16572	7.90	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1F)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL5775472	Q16572	7.89	459.6 Da LogP 3.24 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)CCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL5894961	Q16572	7.89	460.6 Da LogP 2.36 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1ccc(S(=O)(=O)NCCF)cc1)C1CCN([C@@H]2Cc3ccc…`
CHEMBL2064617	Q62666	7.87	313.5 Da LogP 4.20 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1`
CHEMBL126762	Q16572	7.84	502.4 Da LogP 4.64 TPSA 26.7	1 viol.	✓ Clean	`O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1cc…`
CHEMBL2047232	Q16572	7.81	512.6 Da LogP 2.02 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C…`
CHEMBL65239	Q62666	7.80	433.3 Da LogP 4.00 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL340815	Q16572	7.77	517.5 Da LogP 3.71 TPSA 30.0	1 viol.	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2…`
CHEMBL2064619	Q62666	7.76	383.3 Da LogP 3.77 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCCC1N1CCC(c2ccccc2[125I])CC1`
CHEMBL2409381	Q16572	7.74	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL264437	Q62666	7.74	257.4 Da LogP 2.95 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL2047234	Q16572	7.72	518.6 Da LogP 2.08 TPSA 144.7	1 viol.	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@…`
CHEMBL2409367	Q16572	7.72	364.5 Da LogP 3.15 TPSA 52.6	✓ Ro5	✓ Clean	`CNc1ccc(C(=O)C2CCN(C3Cc4ccccc4CC3O)CC2)cc1`
CHEMBL1271793	Q62666	7.71	369.5 Da LogP 3.74 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1`
CHEMBL3589731	Q62666	7.71	308.4 Da LogP 2.79 TPSA 36.4	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccncc2)CC1`
CHEMBL20463	Q16572	7.70	315.5 Da LogP 4.44 TPSA 23.5	✓ Ro5	✓ Clean	`CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)C…`
CHEMBL2064615	Q62666	7.69	439.4 Da LogP 4.80 TPSA 23.5	✓ Ro5	✓ Clean	`OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2I)CC1`
CHEMBL1822239	Q16572	7.64	273.4 Da LogP 3.48 TPSA 23.5	✓ Ro5	✓ Clean	`Cc1ccc(C2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1`
CHEMBL2409379	Q16572	7.63	381.5 Da LogP 2.10 TPSA 88.7	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@@H]3Cc4c(N)cccc4C[C@H]3O)…`
CHEMBL3589729	Q62666	7.63	321.5 Da LogP 3.47 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(Cc2ccccc2)CC1`
CHEMBL2409383	Q16572	7.62	336.4 Da LogP 2.50 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1`
CHEMBL3589869	Q62666	7.60	383.5 Da LogP 4.50 TPSA 32.7	✓ Ro5	✓ Clean	`O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2c…`
CHEMBL87381	Q62666	7.60	322.5 Da LogP 2.98 TPSA 49.5	✓ Ro5	✓ Clean	`Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2`
CHEMBL2409371	Q16572	7.58	354.4 Da LogP 2.64 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)…`
CHEMBL2409382	Q16572	7.58	338.5 Da LogP 2.45 TPSA 45.5	✓ Ro5	✓ Clean	`Cn1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL1956463	Q16572	7.56	437.5 Da LogP 3.44 TPSA 53.0	✓ Ro5	✓ Clean	`O=C(c1ccc([18F])cc1)N1CCOC2C[C@@H](O)[C@H](N3CC…`
CHEMBL2409384	Q16572	7.55	350.5 Da LogP 2.81 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C2CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)…`
CHEMBL126479	Q16572	7.52	360.3 Da LogP 4.36 TPSA 23.5	✓ Ro5	✓ Clean	`OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1`
CHEMBL126488	Q16572	7.48	409.5 Da LogP 3.24 TPSA 30.0	✓ Ro5	✓ Clean	`CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2…`
CHEMBL20943	Q62666	7.48	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(c2ccccc2)CC1`
CHEMBL172975	Q16572	7.47	364.5 Da LogP 3.14 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)…`
CHEMBL1822407	Q16572	7.45	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3…`
CHEMBL2409375	Q16572	7.42	398.5 Da LogP 2.85 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1ccc(OCCF)nc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]…`
CHEMBL2409377	Q16572	7.41	353.5 Da LogP 2.03 TPSA 71.5	✓ Ro5	✓ Clean	`Cn1cccc1C(=O)C1CCN([C@@H]2Cc3c(N)cccc3C[C@H]2O)…`
CHEMBL4070488	Q62666	7.41	540.9 Da LogP 6.34 TPSA 36.4	2 viol.	✓ Clean	`O=C(c1ccc(Br)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)C…`
CHEMBL21309	Q16572	7.40	265.4 Da LogP 3.58 TPSA 23.5	✓ Ro5	✓ Clean	`OC1CCCCC1N1CCC(C2CCCCC2)CC1`
CHEMBL1822392	Q16572	7.36	408.5 Da LogP 3.23 TPSA 53.0	✓ Ro5	✓ Clean	`COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3…`

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
ZINC11852682	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(…`
ZINC11852683	1.000	436.5 Da LogP 4.55 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C…`
ZINC12493596	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC13476679	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC2040528018	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S`
ZINC22012325	1.000	368.5 Da LogP 3.50 TPSA 24.9	✓ Ro5	✓ Clean	`COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC`
ZINC2295491526	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(C=C2SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC2355120	1.000	339.4 Da LogP 3.98 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1`
ZINC2434684	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2434685	1.000	416.5 Da LogP 4.23 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC…`
ZINC2445091	1.000	325.4 Da LogP 3.59 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1`
ZINC257235	1.000	339.4 Da LogP 4.07 TPSA 47.9	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC`
ZINC257356883	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC2644713	1.000	470.6 Da LogP 4.08 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2c…`
ZINC3173766	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359757	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC359759	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC359762	1.000	259.4 Da LogP 3.17 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC5351683	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c…`
ZINC5351688	1.000	387.4 Da LogP 3.12 TPSA 98.1	✓ Ro5	Alert	`O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)…`
ZINC57478	1.000	337.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1`
ZINC57479	1.000	337.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1`
ZINC6016610	1.000	296.4 Da LogP 2.65 TPSA 47.0	✓ Ro5	✓ Clean	`COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`
ZINC7122480	1.000	316.3 Da LogP 2.59 TPSA 104.7	✓ Ro5	✓ Clean	`COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`
ZINC8693825	1.000	475.5 Da LogP 0.93 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O…`
ZINC95601519	1.000	341.4 Da LogP 4.06 TPSA 21.7	✓ Ro5	✓ Clean	`FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1`
ZINC9632267	1.000	431.5 Da LogP 2.67 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCO…`
ZINC2438269	0.979	311.3 Da LogP 3.20 TPSA 62.9	✓ Ro5	Alert	`O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCC1`
ZINC13118373	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+]…`
ZINC1606984	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+…`
ZINC1606987	0.967	414.5 Da LogP 1.86 TPSA 58.9	✓ Ro5	✓ Clean	`C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](…`
ZINC5750285	0.955	389.9 Da LogP 4.82 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1`
ZINC11852684	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2c…`
ZINC11852685	0.940	450.6 Da LogP 4.86 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2cc…`
ZINC28233304	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233309	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1`
ZINC28233315	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC28233319	0.931	245.4 Da LogP 2.78 TPSA 23.5	✓ Ro5	✓ Clean	`O[C@H]1CCC[C@H]1N1CCC(c2ccccc2)CC1`
ZINC1077173	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc…`
ZINC1077174	0.900	422.5 Da LogP 4.24 TPSA 68.2	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2cccc…`
ZINC2040447814	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2415873	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2415874	0.897	430.5 Da LogP 4.62 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)S…`
ZINC2516029	0.884	392.3 Da LogP 4.94 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1`
ZINC2411938	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC2411939	0.877	402.5 Da LogP 3.84 TPSA 83.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1…`
ZINC9704233	0.873	435.5 Da LogP 2.50 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccc(C)c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCO…`
ZINC13004671	0.871	489.6 Da LogP 1.24 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOC…`
ZINC6497781	0.870	310.4 Da LogP 3.04 TPSA 47.0	✓ Ro5	✓ Clean	`COCCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3`

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.