Protein profile

PA4481

rod shape-determining protein MreB

Genome: NC_002516.2

Gene: mreB PA4481 Structure source: AlphaFold UniProt Q9HVU0

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Amino acids 345

Annotations 7

Features 28

PDB binders 11

Druggability 0.77

Overview

Basic information about this protein and its source genome.

Accession: PA4481
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: mreB PA4481
Status: annotated
Amino acids: 345
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005856 A cellular structure that forms the internal framework of eukaryotic and prokaryotic cells. The cytoskeleton includes intermediate filaments, microfilaments, microtubules, the microtrabecular lattice, and other structures characterized by a polymeric filamentous nature and long-range order within the cell. The various elements of the cytoskeleton not only serve in the maintenance of cellular shape but also have roles in other cellular functions, including cellular movement, cell division, endocytosis, and movement of organelles. 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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0000902 The developmental process in which the size or shape of a cell is generated and organized. GO:0043093 A cytokinesis process that involves a set of conserved proteins including FtsZ, and results in the formation of two similarly sized and shaped cells.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.571
Human E-value: 1.14e-07
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

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 0.77

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MFKKLRGMFSSDLSIDLGTANTLIYVRERGIVLNEPSVVAIRSHGSQKSVVAVGTEAKRMLGRTPGNIAAIRPMKDGVIADFSVCEKMLQYFINKVHENSFLQPSPRVLICVPCKSTQVERRAIRESALGAGAREVFLIEEPMAAAIGAGLPVEEARGSMVVDIGGGTTEIALISLNGVVYAESVRVGGDRFDEAIVTYVRRNYGSLIGESTAERIKQEIGTAFPGGDVREVDVRGRNLAEGVPRSFTLNSNEVLEALQESLATIVQAVKSALEQSPPELASDIAERGLVLTGGGALLRDLDKLLAQETGLPVIVAEEPLTCVARGGGRALEMMDRHSMDLLSTE

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005856 A cellular structure that forms the internal framework of eukaryotic and prokaryotic cells. The cytoskeleton includes intermediate filaments, microfilaments, microtubules, the microtrabecular lattice, and other structures characterized by a polymeric filamentous nature and long-range order within the cell. The various elements of the cytoskeleton not only serve in the maintenance of cellular shape but also have roles in other cellular functions, including cellular movement, cell division, endocytosis, and movement of organelles.
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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000902 The developmental process in which the size or shape of a cell is generated and organized.
GO:0043093 A cytokinesis process that involves a set of conserved proteins including FtsZ, and results in the formation of two similarly sized and shaped cells.
GO:0008360 Any process that modulates the surface configuration of a cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
9	150	SUPERFAMILY	SSF53067	Actin-like ATPase domain
9	150	InterPro	IPR043129	ATPase, nucleotide binding domain
50	68	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
50	68	InterPro	IPR004753	Cell shape determining protein MreB
134	153	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
134	153	InterPro	IPR004753	Cell shape determining protein MreB
70	93	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
70	93	InterPro	IPR004753	Cell shape determining protein MreB
302	328	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
302	328	InterPro	IPR004753	Cell shape determining protein MreB
189	209	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
189	209	InterPro	IPR004753	Cell shape determining protein MreB
10	342	Hamap	MF_02207	Cell shape-determining protein MreB [mreB].
10	342	InterPro	IPR004753	Cell shape determining protein MreB
9	338	NCBIfam	TIGR00904	MreB/Mrl family cell shape determining protein
9	338	InterPro	IPR004753	Cell shape determining protein MreB
151	340	SUPERFAMILY	SSF53067	Actin-like ATPase domain
151	340	InterPro	IPR043129	ATPase, nucleotide binding domain
11	337	Pfam	PF06723	MreB/Mbl protein
13	335	CDD	cd10225	MreB_like
13	335	InterPro	IPR004753	Cell shape determining protein MreB
161	232	Gene3D	G3DSA:3.30.420.40	-
233	319	Gene3D	G3DSA:3.30.420.40	-
160	242	FunFam	G3DSA:3.30.420.40:FF:000016	Rod shape-determining protein mreB
8	160	Gene3D	G3DSA:3.30.420.40	-
255	275	Coils	Coil	Coil
2	339	PANTHER	PTHR42749	CELL SHAPE-DETERMINING PROTEIN MREB
8	159	FunFam	G3DSA:3.30.420.40:FF:000014	Rod shape-determining protein MreB

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 PA4481	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				0.397
2				0.273

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.

161 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
3BH	6DFM	P11021	282.3 Da LogP -2.40 TPSA 165.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](…`
3FD	6CZ1	P11021	556.4 Da LogP 3.04 TPSA 164.4	2 viol.	✓ Clean	`c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5cc…`
7DD	5EX5	P11021	426.2 Da LogP -1.14 TPSA 219.7	2 viol.	✓ Clean	`c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
7DT	5EXW	P11021	506.2 Da LogP -1.02 TPSA 266.2	3 viol.	✓ Clean	`c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ACP	5F2R	P11021	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	4CZM	A0A0H3C7V4	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
DAT	5F0X	P11021	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DTP	5EY4	P11021	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
GBA	6DFO	P11021	346.1 Da LogP -1.22 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
H5V	6DO2	P11021	280.3 Da LogP -0.98 TPSA 126.7	✓ Ro5	✓ Clean	`C[C@]1([C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O`
HFY	6DWS	P11021	406.8 Da LogP 0.29 TPSA 151.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H](…`

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
DWT	P11021	7.62	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
EAM	P11021	7.25	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`
CHEMBL462871	P11021	7.22	538.6 Da LogP 2.28 TPSA 177.2	2 viol.	✓ Clean	`N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)…`
CHEMBL470334	P11021	7.10	556.4 Da LogP 3.04 TPSA 164.4	2 viol.	✓ Clean	`N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c…`
CHEMBL5414287	P11021	6.96	342.4 Da LogP 3.02 TPSA 86.9	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1`
GB8	P11021	6.64	423.4 Da LogP 0.18 TPSA 164.5	1 viol.	✓ Clean	`c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C…`
CHEMBL473972	P11021	6.60	455.3 Da LogP 1.59 TPSA 140.6	✓ Ro5	✓ Clean	`COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)…`
CHEMBL3576921	P11021	6.52	1115.4 Da LogP 6.25 TPSA 266.7	4 viol.	✓ Clean	`CC/C1=C/[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](…`
CHEMBL5431926	P11021	6.48	1265.4 Da LogP 8.07 TPSA 329.4	4 viol.	✓ Clean	`CC(C)[C@H](NC(=O)c1cc2cc(-n3nnc4c3-c3ccccc3N(C(…`
CHEMBL5639838	P11021	6.17	897.2 Da LogP 6.32 TPSA 163.9	3 viol.	✓ Clean	`C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c…`
CHEMBL5419391	P11021	6.16	323.4 Da LogP 3.13 TPSA 71.1	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
CHEMBL538168	P11021	6.11	531.4 Da LogP 3.16 TPSA 140.6	1 viol.	✓ Clean	`Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H]…`
3BK	P11021	6.06	441.3 Da LogP 0.94 TPSA 151.6	✓ Ro5	✓ Clean	`c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([…`
CHEMBL1784882	P11021	6.00	386.4 Da LogP 0.29 TPSA 140.6	✓ Ro5	✓ Clean	`CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@…`
B1T	P11021	—	356.1 Da LogP 5.86 TPSA 40.5	1 viol.	✓ Clean	`c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl`
BHQ	P11021	—	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O`
CHEMBL1256759	P11021	—	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
CHEMBL1304172	P11021	—	365.3 Da LogP 4.16 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1.Cl`
CHEMBL1304794	P11021	—	481.4 Da LogP 2.86 TPSA 84.9	✓ Ro5	✓ Clean	`CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)…`
CHEMBL1306822	P11021	—	286.4 Da LogP 3.11 TPSA 87.7	✓ Ro5	✓ Clean	`CCCc1n[nH]c2c1C(C1CCCCC1)C(C#N)=C(N)O2`
CHEMBL1321399	P11021	—	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
CHEMBL1338243	P11021	—	252.7 Da LogP 1.76 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1`
CHEMBL1338249	P11021	—	443.6 Da LogP 5.40 TPSA 49.6	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3…`
CHEMBL1340133	P11021	—	233.7 Da LogP 2.59 TPSA 72.7	✓ Ro5	✓ Clean	`N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1`
CHEMBL1354360	P11021	—	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
CHEMBL1356609	P11021	—	436.9 Da LogP 4.11 TPSA 92.9	✓ Ro5	✓ Clean	`COc1cc(-c2nnc(SCC(=O)Oc3ccccc3Cl)o2)cc(OC)c1OC`
CHEMBL1364096	P11021	—	173.2 Da LogP 2.14 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C)cc(=O)c2c1`
CHEMBL1367586	P11021	—	458.5 Da LogP 2.86 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc…`
CHEMBL1372914	P11021	—	369.5 Da LogP 2.89 TPSA 70.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1`
CHEMBL1372915	P11021	—	373.5 Da LogP 3.79 TPSA 63.7	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1`
CHEMBL1377193	P11021	—	361.5 Da LogP 2.99 TPSA 70.2	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1`
CHEMBL1379018	P11021	—	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(O)ccc1N=Nc1ccccc1`
CHEMBL1383226	P11021	—	398.8 Da LogP 2.64 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(C)c(Cl)c(=O)o…`
CHEMBL1385229	P11021	—	152.2 Da LogP 2.28 TPSA 20.2	✓ Ro5	✓ Clean	`C=C(C)C1CC=C(C)C(O)C1`
CHEMBL1391956	P11021	—	382.5 Da LogP 3.80 TPSA 49.9	✓ Ro5	✓ Clean	`COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(C)cc2)C1=S`
CHEMBL1418947	P11021	—	382.4 Da LogP 3.20 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1`
CHEMBL1420416	P11021	—	445.5 Da LogP 3.74 TPSA 85.3	✓ Ro5	Alert	`COc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(…`
CHEMBL1435062	P11021	—	460.6 Da LogP 3.89 TPSA 98.8	✓ Ro5	✓ Clean	`CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2c(c1)oc(=O)…`
CHEMBL1437480	P11021	—	330.3 Da LogP 2.86 TPSA 74.2	✓ Ro5	✓ Clean	`COc1cc(C2CC(=O)Oc3ccc(O)cc32)cc(OC)c1OC`
CHEMBL1452370	P11021	—	407.5 Da LogP 4.13 TPSA 77.2	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(CC)cc3)c2n1`
CHEMBL1454693	P11021	—	405.5 Da LogP 3.24 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc…`
CHEMBL1463707	P11021	—	347.8 Da LogP 3.97 TPSA 49.8	✓ Ro5	Alert	`CCOC(=O)C1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1`
CHEMBL1468959	P11021	—	467.4 Da LogP 4.78 TPSA 49.2	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)…`
CHEMBL1475620	P11021	—	426.6 Da LogP 4.58 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1484765	P11021	—	501.6 Da LogP 6.19 TPSA 102.7	2 viol.	✓ Clean	`COc1ccc(C(=O)c2sc(Nc3cccc(OC)c3)c(C(=O)Nc3cccc(…`
CHEMBL1486792	P11021	—	446.3 Da LogP 4.37 TPSA 76.6	✓ Ro5	Alert	`Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(C…`
CHEMBL1492346	P11021	—	425.6 Da LogP 5.19 TPSA 36.4	1 viol.	✓ Clean	`O=C(c1ccncc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2…`
CHEMBL1501824	P11021	—	316.4 Da LogP 3.46 TPSA 64.9	✓ Ro5	Alert	`Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1`
CHEMBL1506967	P11021	—	222.3 Da LogP 3.78 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCc1cc(O)c(CCCC)c(O)c1`
CHEMBL1507872	P11021	—	441.2 Da LogP 4.83 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)…`
CHEMBL1511994	P11021	—	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
CHEMBL1513351	P11021	—	383.9 Da LogP 5.64 TPSA 50.7	1 viol.	Alert	`CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1`
CHEMBL1514542	P11021	—	472.5 Da LogP 3.20 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c…`
CHEMBL1531194	P11021	—	417.4 Da LogP 3.34 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)…`
CHEMBL1532354	P11021	—	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
CHEMBL1532863	P11021	—	264.5 Da LogP 3.82 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)C(Cl)=C(Cl)Cl`
CHEMBL1536258	P11021	—	353.3 Da LogP 3.81 TPSA 133.0	✓ Ro5	Alert	`Cc1ccc(NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])c…`
CHEMBL1547643	P11021	—	352.3 Da LogP 4.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F`
CHEMBL1549548	P11021	—	382.4 Da LogP 5.46 TPSA 66.0	1 viol.	✓ Clean	`O=C1c2ccccc2C2C3=C(O)CC(c4ccco4)CC3=Nc3ccccc3N12`
CHEMBL1556958	P11021	—	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2`
CHEMBL1557422	P11021	—	494.6 Da LogP 2.35 TPSA 107.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc…`
CHEMBL1575634	P11021	—	347.8 Da LogP 2.60 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1`
CHEMBL1583245	P11021	—	340.3 Da LogP 3.02 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1`
CHEMBL1583316	P11021	—	284.3 Da LogP 1.57 TPSA 67.4	✓ Ro5	✓ Clean	`O=C(Nc1cc(N2CCOCC2)ncn1)c1ccccc1`
CHEMBL1592886	P11021	—	421.5 Da LogP 4.36 TPSA 98.8	✓ Ro5	✓ Clean	`COc1ccc(CNc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N…`
CHEMBL1593896	P11021	—	499.7 Da LogP 4.80 TPSA 87.7	✓ Ro5	✓ Clean	`CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(N4CCCCC4)CC…`
CHEMBL1599138	P11021	—	307.4 Da LogP 1.47 TPSA 67.6	✓ Ro5	✓ Clean	`O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1`
CHEMBL1610955	P11021	—	428.6 Da LogP 5.54 TPSA 23.6	1 viol.	✓ Clean	`O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3cc…`
CHEMBL1705084	P11021	—	386.5 Da LogP 3.91 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)…`
CHEMBL1705507	P11021	—	701.8 Da LogP 5.37 TPSA 143.1	2 viol.	✓ Clean	`O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3cc…`
CHEMBL1709225	P11021	—	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(-c3ccccc3)cc(…`
CHEMBL172350	P11021	—	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O`
CHEMBL1730338	P11021	—	314.4 Da LogP 3.29 TPSA 41.6	✓ Ro5	Alert	`COc1ccc(NC2C[C@H]3CCCC(=O)N4CC[C@@H](C2)[C@@H]3…`
CHEMBL1876990	P11021	—	425.3 Da LogP 5.81 TPSA 26.5	1 viol.	✓ Clean	`COc1ccccc1Cc1c(-c2ccc(F)cc2)nc2c(C)cc(Br)cn12`
CHEMBL1887807	P11021	—	193.3 Da LogP 0.57 TPSA 50.4	✓ Ro5	✓ Clean	`NC(=S)NN=C1CSSC1`
CHEMBL1980588	P11021	—	328.3 Da LogP 1.91 TPSA 100.4	✓ Ro5	Alert	`O=C(CCc1ccc(O)c(O)c1)N/N=C/c1ccc2c(c1)OCO2`
CHEMBL1986032	P11021	—	407.3 Da LogP 3.85 TPSA 69.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC`
CHEMBL1986073	P11021	—	463.0 Da LogP 5.74 TPSA 75.6	1 viol.	✓ Clean	`O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc…`
CHEMBL1991885	P11021	—	279.3 Da LogP 3.57 TPSA 69.9	✓ Ro5	Alert	`Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1`
CHEMBL1993431	P11021	—	451.1 Da LogP 5.35 TPSA 62.6	1 viol.	✓ Clean	`COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O`
CHEMBL2006611	P11021	—	262.2 Da LogP 0.55 TPSA 120.8	✓ Ro5	Alert	`Cc1nonc1C(=O)N/N=C/c1ccc(O)c(O)c1`
CHEMBL2006916	P11021	—	341.5 Da LogP 4.26 TPSA 61.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1[C@H](C#N)CC2C3CC=C4C[C@@H](O)CCC4(…`
CHEMBL2107797	P11021	—	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H…`
CHEMBL224325	P11021	—	228.1 Da LogP 3.56 TPSA 33.1	✓ Ro5	✓ Clean	`Cc1ccc2c(Cl)cc(Cl)c(O)c2n1`
CHEMBL244948	P11021	—	178.1 Da LogP 1.20 TPSA 70.7	✓ Ro5	Alert	`O=c1ccc2ccc(O)c(O)c2o1`
CHEMBL276618	P11021	—	192.2 Da LogP 1.51 TPSA 70.7	✓ Ro5	Alert	`Cc1cc(=O)oc2c(O)c(O)ccc12`
CHEMBL33846	P11021	—	338.0 Da LogP 5.30 TPSA 40.5	1 viol.	✓ Clean	`Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O`
CHEMBL3765259	P11021	—	401.4 Da LogP 2.40 TPSA 100.2	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C…`
CHEMBL3765516	P11021	—	275.3 Da LogP 0.69 TPSA 82.0	✓ Ro5	✓ Clean	`O[C@@H]1[C@@H](O)[C@H](Nc2cccc3ccccc23)OC[C@H]1O`
CHEMBL4450771	P11021	—	424.9 Da LogP 7.17 TPSA 40.5	1 viol.	✓ Clean	`Oc1c(Cl)cc(Cl)c(Cl)c1Sc1c(O)c(Cl)cc(Cl)c1Cl`
CHEMBL524376	P11021	—	316.8 Da LogP 3.20 TPSA 70.1	✓ Ro5	✓ Clean	`Cl.OCCNc1nc(Nc2ccccc2)nc2ccccc12`
CHEMBL5424505	P11021	—	399.5 Da LogP 2.98 TPSA 116.0	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2cc(C(=O)N[C@H](C(=O)Nc3nccs3)C(C)C…`
CHEMBL5424525	P11021	—	309.4 Da LogP 2.60 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
CHEMBL56543	P11021	—	294.3 Da LogP 2.32 TPSA 93.3	✓ Ro5	Alert	`N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1`
CHEMBL595779	P11021	—	342.3 Da LogP 3.34 TPSA 63.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC`
CHEMBL6437	P11021	—	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3C2C1`
CHEMBL67535	P11021	—	448.4 Da LogP 1.65 TPSA 186.7	1 viol.	Alert	`N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=…`
ERG	P11021	—	396.7 Da LogP 7.33 TPSA 20.2	1 viol.	✓ Clean	`CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@…`
H3P	P11021	—	406.9 Da LogP 6.61 TPSA 40.5	1 viol.	✓ Clean	`c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl`
TG1	P11021	—	650.8 Da LogP 3.93 TPSA 172.0	2 viol.	✓ Clean	`CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=…`

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
ZINC1050123	1.000	417.4 Da LogP 3.34 TPSA 95.3	✓ Ro5	✓ Clean	`COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(OC)ccc2OC)…`
ZINC1200876	1.000	494.5 Da LogP 3.71 TPSA 128.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2…`
ZINC13783395	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC22065395	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC22065398	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC22065401	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC2270356	1.000	382.4 Da LogP 3.20 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1`
ZINC2383116182	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC2383116183	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC253498282	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC253530025	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC2839636	1.000	352.3 Da LogP 4.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)C[C@@](O)(c1ccccc1)C(F)(F)C(F…`
ZINC2839638	1.000	352.3 Da LogP 4.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)C[C@](O)(c1ccccc1)C(F)(F)C(F)F`
ZINC3814395	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[…`
ZINC3873822	1.000	300.3 Da LogP 3.34 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1`
ZINC4098433	1.000	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2`
ZINC4820551	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[…`
ZINC504	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1`
ZINC5247805	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C…`
ZINC56404	1.000	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O`
ZINC58655571	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC634491	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OC)c2c(-c3c…`
ZINC634492	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OC)cc2oc(=O)…`
ZINC634495	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3cc…`
ZINC634496	1.000	426.4 Da LogP 3.34 TPSA 101.3	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OC)c2c(-c3c…`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC7986106	1.000	365.4 Da LogP 4.86 TPSA 68.0	✓ Ro5	✓ Clean	`O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(-c2ccccc2F)o1`
ZINC855	1.000	264.4 Da LogP 3.08 TPSA 6.5	✓ Ro5	✓ Clean	`CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1`
ZINC8614144	1.000	434.4 Da LogP 3.71 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
ZINC8614232	1.000	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc…`
ZINC899592	1.000	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2`
ZINC968375	1.000	312.5 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4…`
ZINC2879313	0.978	328.8 Da LogP 3.74 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1`
ZINC2064071	0.939	396.5 Da LogP 3.59 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1`
ZINC1730183	0.917	236.4 Da LogP 4.17 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCc1cc(O)c(CCCC)c(O)c1`
ZINC16692348	0.895	448.4 Da LogP 4.10 TPSA 64.9	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1CNCCCSc1nnnn1-c1ccccc1`
ZINC3643166	0.840	264.4 Da LogP 4.95 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCCc1c(O)cc(CCCCC)cc1O`
ZINC8610623	0.833	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CCCN(C(=O)Cn2ncc3c4ccccc4n(Cc4cc…`
ZINC8610625	0.833	490.5 Da LogP 3.34 TPSA 86.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CCCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc…`
ZINC9249986	0.825	420.3 Da LogP 3.32 TPSA 64.9	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1`
ZINC157885	0.824	222.3 Da LogP 3.69 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(C(C)(C)C)c(O)cc1O`
ZINC198754825	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c…`
ZINC96284849	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC12322483	0.811	314.4 Da LogP 2.38 TPSA 86.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`

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.