Protein profile

PA3522

resistance-nodulation-cell division (RND) efflux transporter

Genome: NC_002516.2

Gene: PA3522 Structure source: AlphaFold UniProt Q9HY87

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Amino acids 1053

Annotations 8

Features 83

PDB binders 33

Druggability 0.878

Overview

Basic information about this protein and its source genome.

Accession: PA3522
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3522
Status: annotated
Amino acids: 1053
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:0015562 Enables the transfer of a specific substance or related group of substances from the inside of the cell to the outside of the cell across a membrane. 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:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0042908 The directed movement of a xenobiotic into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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.

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 0.878

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTFPRFFIDRPIFAIVLSVLMMIGGIVSFFQLPLSEYPAVTPPTVQVTTAYPGANPDVIAQTVATPLEQAITGVEGMLYMSSQSATDGRMILTITFDQHIDPDMAQIQVQNRVSRVLSRLPDEVQRQGVVTQKTSPDILMVVHLLSPEQRYDPLYISNYAYLQVRDELLRLPGISDVVVWGAGEYSMRLWLDPDLIAARGLTAGEVIAAVREQNVQVAAGAVGQAPDSTAAFQVTVNTLGRLSDEEQFGDIIVRTGADGQVTRLRDVARIEMGGDAYALRSLLDGEPAVALQIIQSPGANALDTAEAVRATVARLEGNFPAGLSARIAYDPTVFVRASLQTVATTLLEAILLVVVVVVLFLRSWRASLIPLMAVPVSLVGTFAVMHLMGFSLNTLSLFGLVLSIGIVVDDAIVVVENVERHIENGEPPLQAARRAMDEVTGPIMAITSVLAAVFIPTAFLSGLQGEFYRQFALTIAISTILSALNSLTLSPALAGLLLRPRPAGGAVAGRFQRLLQVLGRPLRNAPEAYGNAVRKVVRVSGLALVVYGGLLGLTWVGFQAVPPGFVPMQDKYYLVGIAQLPNGASLERTDAVVRQMSRIGLDEPGVESVVAFPGLSVNGFVNVPNAAVMFFMLDPFESRTSADLGALAIAGRLQARFASIPDGFLGVFPPPPVPGLGTIGGFKMQVEDRGGAGLEALARQTQVLMMKATESGQLGGLMTSFDINAPQLEVVVDRTKVKSQGVRLADVFEALQVYLGSLYINDFNRFGRTYKVTAQADAPHRMQAEAIGRLQVRNAAGAMLPLSSFVTVTPSSGPDRVIHYNGYPSADISGGALPGVSSGQAVALMERLAGEVLPEGMTFEWTDLTYQQKLAGNSALFIFPLCVLLAYLILAAQYNSWLLPLAVLLIVPMCLLSAIAGVWLVGGDNNVFVQIGLVVLVGLAAKNAILIVEFARTLEAEGARALEAVVEACRLRLRPILMTSLAFIAGVVPLVMASGAGAEMRQAMGVAVFAGMLGVTLFGLFLTPVFYVLVRALAARLERRAGGSLAHLEGGRP

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:0015562 Enables the transfer of a specific substance or related group of substances from the inside of the cell to the outside of the cell across a membrane.
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:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0042908 The directed movement of a xenobiotic into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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: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.

83 records

Show feature table

Start	End	DB	Term	Name
1004	1030	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
460	470	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
185	273	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
185	273	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
927	948	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
539	558	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
475	497	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1031	1053	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
40	134	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
949	975	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	32	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	333	Gene3D	G3DSA:3.30.70.1320	Multidrug efflux transporter AcrB pore domain like
1	1037	PANTHER	PTHR32063	-
1	1037	InterPro	IPR001036	Acriflavin resistance protein
536	558	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
499	538	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
728	816	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
728	816	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
4	1031	Pfam	PF00873	AcrB/AcrD/AcrF family
4	1031	InterPro	IPR001036	Acriflavin resistance protein
971	993	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
419	438	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
40	141	FunFam	G3DSA:3.30.70.1430:FF:000001	Efflux pump membrane transporter
439	459	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	1039	NCBIfam	TIGR00915	efflux RND transporter permease subunit
4	1039	InterPro	IPR004764	Multidrug resistance protein MdtF-like
870	890	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	512	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
897	921	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
929	951	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
897	919	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
999	1003	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
312	510	FunFam	G3DSA:1.20.1640.10:FF:000001	Efflux pump membrane transporter
395	417	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
471	498	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
976	998	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	341	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
922	926	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
438	460	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
368	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	367	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
835	1030	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
559	869	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1008	1030	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	824	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
513	1028	Gene3D	G3DSA:1.20.1640.10	Multidrug efflux transporter AcrB transmembrane domain
870	892	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
891	896	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
676	861	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
12	34	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
390	394	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
676	875	Gene3D	G3DSA:3.30.70.1440	Multidrug efflux transporter AcrB pore domain
395	418	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
471	494	PRINTS	PR00702	Acriflavin resistance protein family signature
471	494	InterPro	IPR001036	Acriflavin resistance protein
10	34	PRINTS	PR00702	Acriflavin resistance protein family signature
10	34	InterPro	IPR001036	Acriflavin resistance protein
38	56	PRINTS	PR00702	Acriflavin resistance protein family signature
38	56	InterPro	IPR001036	Acriflavin resistance protein
556	573	PRINTS	PR00702	Acriflavin resistance protein family signature
556	573	InterPro	IPR001036	Acriflavin resistance protein
625	639	PRINTS	PR00702	Acriflavin resistance protein family signature
625	639	InterPro	IPR001036	Acriflavin resistance protein
365	386	PRINTS	PR00702	Acriflavin resistance protein family signature
365	386	InterPro	IPR001036	Acriflavin resistance protein
338	361	PRINTS	PR00702	Acriflavin resistance protein family signature
338	361	InterPro	IPR001036	Acriflavin resistance protein
446	469	PRINTS	PR00702	Acriflavin resistance protein family signature
446	469	InterPro	IPR001036	Acriflavin resistance protein
393	417	PRINTS	PR00702	Acriflavin resistance protein family signature
393	417	InterPro	IPR001036	Acriflavin resistance protein
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
368	390	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
726	811	SUPERFAMILY	SSF82714	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
726	811	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
339	361	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
182	280	Gene3D	G3DSA:3.30.2090.10	Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
182	280	InterPro	IPR027463	Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains
298	499	SUPERFAMILY	SSF82866	Multidrug efflux transporter AcrB transmembrane domain
569	675	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains
342	361	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
574	675	Gene3D	G3DSA:3.30.70.1430	Multidrug efflux transporter AcrB pore domain
137	332	SUPERFAMILY	SSF82693	Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains

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 PA3522	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				0.845
1				0.642
2				0.554

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.

136 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
3PE	7M4P	Q2FD94	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
3YI	6ZOH	P31224	725.8 Da LogP 4.57 TPSA 218.4	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…`
5QF	5NG5	P31224	526.7 Da LogP 3.92 TPSA 80.1	1 viol.	✓ Clean	`CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(C…`
8K6	6ZOG	P31224	254.5 Da LogP 7.27 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC`
AIC	2RDD	P31224	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
AV0	6IIA	P52002	1005.2 Da LogP -1.68 TPSA 357.1	3 viol.	✓ Clean	`CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C…`
C14	4DX5	P31224	198.4 Da LogP 5.71 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCC`
D10	4DX5	P31224	142.3 Da LogP 4.15 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC`
D12	4DX5	P31224	170.3 Da LogP 4.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC`
DD9	4DX5	P31224	128.3 Da LogP 3.76 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC`
DDQ	6Q4N	P31224	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
DDR	6Q4N	P31224	400.6 Da LogP 5.72 TPSA 72.8	1 viol.	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC`
DM2	2DR6	P31224	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
ERY	3AOC	P31224	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…`
ET	7KGG	Q2FD70	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
ETE	5JMN	P31224	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
FUA	5JMN	P31224	516.7 Da LogP 5.67 TPSA 104.1	2 viol.	✓ Clean	`C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[…`
HEX	4DX5	P31224	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMT	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
LMU	2J8S	P31224	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O…`
LPX	6ZOH	P31224	453.6 Da LogP 4.46 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O`
MIY	2DRD	P31224	457.5 Da LogP 0.19 TPSA 164.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[…`
MYS	6ZO6	P31224	212.4 Da LogP 6.10 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCC`
OCT	4DX5	P31224	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
P3G	5JMN	P31224	250.3 Da LogP 1.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCC`
P9D	3W9J	P52002	693.8 Da LogP 0.91 TPSA 212.5	2 viol.	✓ Clean	`CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2…`
PTY	6OWS	Q2FD70	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
PUY	5NC5	P31224	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…`
R16	6ZO6	P31224	226.4 Da LogP 6.49 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC`
RBT	6ZO9	P31224	847.0 Da LogP 4.62 TPSA 205.5	2 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFP	3AOB	P31224	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
XPE	6ZO5	P31224	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
YQM	7M4P	Q2FD94	558.6 Da LogP 0.14 TPSA 193.7	2 viol.	✓ Clean	`CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=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
CHEMBL1213376	P31224	—	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
CHEMBL313972	P31224	—	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
CHEMBL392589	P31224	—	276.8 Da LogP 4.32 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O`
CHEMBL4435985	P31224	—	317.3 Da LogP 3.64 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O`
CHEMBL4448763	P31224	—	337.8 Da LogP 4.30 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1Cl)C3=O`
CHEMBL4464070	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1`
CHEMBL4476569	P31224	—	283.3 Da LogP 3.24 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O`
CHEMBL4516452	P31224	—	269.3 Da LogP 2.85 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O`
CHEMBL4548290	P31224	—	297.4 Da LogP 3.63 TPSA 46.6	✓ Ro5	✓ Clean	`CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4560938	P31224	—	347.4 Da LogP 3.65 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4582016	P31224	—	331.4 Da LogP 4.21 TPSA 46.6	✓ Ro5	✓ Clean	`CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O`
CHEMBL4593858	P31224	—	241.2 Da LogP 2.07 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cccc2cc3c(cc12)C(=O)N(C)C3=O`
CHEMBL4739934	P31224	—	445.5 Da LogP 4.47 TPSA 105.2	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4740029	P31224	—	500.6 Da LogP 5.12 TPSA 77.1	2 viol.	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc2…`
CHEMBL4740685	P31224	—	528.5 Da LogP 7.08 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC…`
CHEMBL4741175	P31224	—	289.3 Da LogP 1.48 TPSA 110.0	✓ Ro5	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
CHEMBL4741889	P31224	—	499.5 Da LogP 6.01 TPSA 48.0	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F…`
CHEMBL4742045	P31224	—	271.3 Da LogP 2.38 TPSA 69.6	✓ Ro5	Alert	`Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4743452	P31224	—	400.5 Da LogP 4.56 TPSA 62.1	✓ Ro5	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4743702	P31224	—	305.3 Da LogP 1.19 TPSA 130.2	1 viol.	Alert	`O=C(NCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1`
CHEMBL4744180	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4…`
CHEMBL4745847	P31224	—	469.5 Da LogP 4.68 TPSA 91.2	✓ Ro5	✓ Clean	`C=CC(=O)Nc1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC…`
CHEMBL4746860	P31224	—	457.5 Da LogP 3.92 TPSA 91.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C…`
CHEMBL4747765	P31224	—	392.5 Da LogP 5.23 TPSA 65.0	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4…`
CHEMBL4749228	P31224	—	386.5 Da LogP 5.57 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4749653	P31224	—	400.5 Da LogP 5.88 TPSA 57.4	1 viol.	✓ Clean	`Cc1ccccc1COc1cccc2c3c(c(-c4nnco4)cc12)CCC(C)(C)…`
CHEMBL4749928	P31224	—	431.5 Da LogP 4.99 TPSA 48.0	✓ Ro5	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccccc4)cccc3…`
CHEMBL4750285	P31224	—	258.3 Da LogP 3.37 TPSA 60.7	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccccc2O)cc1O`
CHEMBL4751565	P31224	—	411.5 Da LogP 5.44 TPSA 81.2	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3…`
CHEMBL4751754	P31224	—	290.3 Da LogP 2.78 TPSA 101.2	✓ Ro5	Alert	`Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O`
CHEMBL4752288	P31224	—	404.4 Da LogP 5.71 TPSA 57.4	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(F)cc4)cccc3c2…`
CHEMBL4752560	P31224	—	484.5 Da LogP 5.46 TPSA 71.3	1 viol.	✓ Clean	`CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc(OC(F)(F)F)cc4…`
CHEMBL4752573	P31224	—	431.4 Da LogP 5.48 TPSA 100.5	1 viol.	✓ Clean	`CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])…`
CHEMBL4754723	P31224	—	366.5 Da LogP 6.56 TPSA 40.5	1 viol.	Alert	`Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O`
CHEMBL4754781	P31224	—	287.3 Da LogP 1.23 TPSA 121.6	✓ Ro5	Alert	`Nc1cc(N)cc(C(=O)NCCc2ccc(O)c(O)c2)c1`
CHEMBL4755756	P31224	—	362.4 Da LogP 5.22 TPSA 55.8	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1`
CHEMBL4756002	P31224	—	321.2 Da LogP 4.43 TPSA 40.5	✓ Ro5	Alert	`Oc1ccc(CCCCc2ccc(Br)cc2)cc1O`
CHEMBL4761026	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccccc1C(=O)NCCc1ccc(O)c(O)c1`
CHEMBL4763458	P31224	—	260.3 Da LogP 2.68 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4763478	P31224	—	303.4 Da LogP 3.34 TPSA 47.6	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1`
CHEMBL4777095	P31224	—	316.4 Da LogP 4.24 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4780061	P31224	—	416.5 Da LogP 5.58 TPSA 66.6	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)…`
CHEMBL4787586	P31224	—	461.6 Da LogP 5.00 TPSA 57.2	1 viol.	✓ Clean	`COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(…`
CHEMBL4788236	P31224	—	302.4 Da LogP 3.85 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4790246	P31224	—	288.3 Da LogP 3.46 TPSA 80.9	✓ Ro5	Alert	`Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O`
CHEMBL4796256	P31224	—	418.4 Da LogP 4.34 TPSA 88.4	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(C#N)c(C(F)(F)F)…`
CHEMBL4796632	P31224	—	538.5 Da LogP 6.53 TPSA 48.0	2 viol.	✓ Clean	`CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C…`
CHEMBL4799614	P31224	—	272.3 Da LogP 1.65 TPSA 95.6	✓ Ro5	Alert	`Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1`
CHEMBL4799913	P31224	—	277.4 Da LogP 2.81 TPSA 47.6	✓ Ro5	✓ Clean	`CC(C)NCCOc1ccc2c(c1)OC(C)(C)CC2=O`
CHEMBL5393915	P31224	—	506.7 Da LogP 5.56 TPSA 74.0	2 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCSc4ccc(N)cc4…`
CHEMBL5406496	P31224	—	529.7 Da LogP 4.62 TPSA 54.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCN4CCN(c5ccccc…`
CHEMBL5429556	P31224	—	505.6 Da LogP 5.27 TPSA 66.5	2 viol.	✓ Clean	`COc1ccc(OCCCOc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CC…`
CHEMBL5439886	P31224	—	519.6 Da LogP 4.96 TPSA 94.5	1 viol.	✓ Clean	`CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCOc4cccc(C(=O…`

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
ZINC102190506	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC12342	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13704471	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1607283	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC239222141	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239222142	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415425	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415426	1.000	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2568903	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3649954	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…`
ZINC3830217	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…`
ZINC3830218	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3830219	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4062610	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4523361	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC53147178	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H…`
ZINC53147179	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H]…`
ZINC5351406	1.000	406.0 Da LogP 4.01 TPSA 46.1	✓ Ro5	✓ Clean	`COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC`
ZINC5497159	1.000	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…`
ZINC56472	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
ZINC56474	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC5859031	1.000	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC58994963	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H]…`
ZINC59065899	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n…`
ZINC59817042	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC59817043	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3…`
ZINC59817045	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3c…`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC61389312	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](…`
ZINC71789712	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]…`
ZINC73333306	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC73333309	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](…`
ZINC73333313	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3c…`
ZINC73333316	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cn…`

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.