Protein profile

PA2472

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA2472 Structure source: AlphaFold UniProt Q9I110

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Amino acids 448

Annotations 6

Features 51

PDB binders 0

Druggability 0.903

Overview

Basic information about this protein and its source genome.

Accession: PA2472
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2472
Status: annotated
Amino acids: 448
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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-). GO:0046942 The directed movement of carboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-). 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.0
Human E-value: 3.04e-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 0.903

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).
GO:0046942 The directed movement of carboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).
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.

51 records

Show feature table

Start	End	DB	Term	Name
410	414	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
124	149	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
124	149	InterPro	IPR005829	Sugar transporter, conserved site
375	385	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
346	350	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
434	448	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
385	407	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
292	315	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
203	260	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
415	433	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
120	139	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
351	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	345	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
281	291	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
6	442	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
386	409	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
114	118	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	27	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
29	440	CDD	cd17365	MFS_PcaK_like
183	202	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
150	171	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
119	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
151	173	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	82	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
172	182	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
293	315	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
261	283	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	442	SUPERFAMILY	SSF103473	MFS general substrate transporter
1	442	InterPro	IPR036259	MFS transporter superfamily
183	202	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
93	115	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
24	437	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
24	437	InterPro	IPR036259	MFS transporter superfamily
51	61	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
327	346	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
261	280	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
94	113	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	343	Pfam	PF07690	Major Facilitator Superfamily
33	343	InterPro	IPR011701	Major facilitator superfamily
83	93	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
139	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
316	326	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
411	433	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	441	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
28	441	InterPro	IPR020846	Major facilitator superfamily domain
82	98	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
82	98	InterPro	IPR005829	Sugar transporter, conserved site
350	372	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	86	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	54	TMHMM	TMhelix	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

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 PA2472	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				0.682
9				0.202

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.

99 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
CHEMBL339858	O75751	7.82	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CLS	Q8TCC7	7.40	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
CHEMBL1146	Q8TCC7	7.34	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
CHEMBL2074900	O75751	7.30	257.8 Da LogP 3.93 TPSA 3.2	✓ Ro5	✓ Clean	`CN(CCCl)C1c2ccccc2-c2ccccc21`
CHEMBL376503	Q8VC69	7.05	647.9 Da LogP 7.02 TPSA 87.7	2 viol.	✓ Clean	`O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c…`
LOC	O75751	6.92	399.4 Da LogP 2.87 TPSA 83.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC…`
C0R	O75751	6.54	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(…`
CE3	Q8TCC7	6.54	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O…`
CHEMBL2075007	O35956	6.40	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O`
CHEMBL4129927	O75751	6.40	454.4 Da LogP 2.05 TPSA 7.1	✓ Ro5	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]`
0L1	Q8VC69	6.39	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
CHEMBL790	O75751	6.39	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CHEMBL3688197	Q8TCC7	6.30	433.8 Da LogP 3.83 TPSA 112.3	✓ Ro5	✓ Clean	`N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(C…`
CHEMBL571	O35956	6.30	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
NIL	O75751	6.30	529.5 Da LogP 6.36 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)…`
CHEMBL1435	Q8TCC7	6.26	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL3683287	Q8TCC7	6.14	428.8 Da LogP 4.21 TPSA 115.9	✓ Ro5	✓ Clean	`N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc…`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
CHEMBL1197556	O15245	6.01	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
7BA	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
95E	O75751	—	204.3 Da LogP -0.29 TPSA 64.5	✓ Ro5	✓ Clean	`CC[C@@H](CO)NCCN[C@@H](CC)CO`
CHEMBL1180496	O75751	—	263.4 Da LogP 3.12 TPSA 29.1	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C`
CHEMBL1185	O75751	—	287.4 Da LogP 1.92 TPSA 57.4	✓ Ro5	✓ Clean	`CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12`
CHEMBL1201195	Q8VC69	—	471.5 Da LogP -0.73 TPSA 163.3	1 viol.	✓ Clean	`CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nn…`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL1214	Q8VC69	—	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=…`
CHEMBL1617007	O75751	—	239.3 Da LogP 2.75 TPSA 7.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1`
CHEMBL1884833	O75751	—	337.5 Da LogP 3.48 TPSA 43.1	✓ Ro5	✓ Clean	`C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1`
CHEMBL1888176	O75751	—	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(…`
CHEMBL21640	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL3140030	O75751	—	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)…`
CHEMBL41040	O75751	—	169.6 Da LogP 1.65 TPSA 61.9	✓ Ro5	✓ Clean	`N=C(N)Nc1ccc(Cl)cc1`
CHEMBL41194	Q8TCC7	—	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
CHEMBL461101	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL5396132	Q8TCC7	—	364.8 Da LogP 1.64 TPSA 112.0	✓ Ro5	✓ Clean	`N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1`
CHEMBL5421397	Q8TCC7	—	364.8 Da LogP 1.64 TPSA 112.0	✓ Ro5	✓ Clean	`N[C@@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1`
CHEMBL680	Q8TCC7	—	367.8 Da LogP 0.62 TPSA 112.7	✓ Ro5	✓ Clean	`N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C…`
CHEMBL819	Q8TCC7	—	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
CHEMBL893	Q8TCC7	—	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
CHEMBL897	Q8TCC7	—	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
CHEMBL902	O75751	—	337.5 Da LogP -0.77 TPSA 175.8	✓ Ro5	✓ Clean	`NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
PNN	Q8TCC7	—	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccc…`
QI9	O75751	—	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
THA	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`
VIB	O75751	—	265.4 Da LogP 0.61 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO`
WPP	Q8VC69	—	517.6 Da LogP -0.24 TPSA 156.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[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
ZINC100015243	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC100016084	1.000	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)…`
ZINC100018594	1.000	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OC1C[C@@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1c…`
ZINC100018598	1.000	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OC1C[C@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccc…`
ZINC100027531	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H…`
ZINC100036751	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)…`
ZINC100036756	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H…`
ZINC100036760	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C…`
ZINC100047524	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C…`
ZINC100069022	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C…`
ZINC100069023	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@…`
ZINC100069025	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@…`
ZINC100299683	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@…`
ZINC100371992	1.000	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O[C@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(…`
ZINC101107126	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)…`
ZINC103242111	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)…`
ZINC11679756	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC12503068	1.000	392.5 Da LogP 3.77 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OC1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1cc…`
ZINC1319234	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
ZINC1842530	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
ZINC1903846752	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC19364219	1.000	204.3 Da LogP -0.29 TPSA 64.5	✓ Ro5	✓ Clean	`CC[C@@H](CO)NCCN[C@@H](CC)CO`
ZINC19364221	1.000	204.3 Da LogP -0.29 TPSA 64.5	✓ Ro5	✓ Clean	`CC[C@H](CO)NCCN[C@H](CC)CO`
ZINC19624717	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC2020519	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC2037285	1.000	263.4 Da LogP 3.12 TPSA 29.1	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C`
ZINC2272	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC253537545	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC2539636	1.000	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](CSCc1ccccc1)NC(C)=O`
ZINC255986798	1.000	318.4 Da LogP 1.06 TPSA 59.1	✓ Ro5	✓ Clean	`C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3…`
ZINC299848778	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC3831403	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831405	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC402416	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4095972	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC4289113	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4521307	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC5141311	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC5560	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC607754	1.000	351.5 Da LogP 3.87 TPSA 43.1	✓ Ro5	✓ Clean	`C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1`
ZINC607790	1.000	399.4 Da LogP 2.87 TPSA 83.1	✓ Ro5	✓ Clean	`COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C…`
ZINC6411960	1.000	204.3 Da LogP -0.29 TPSA 64.5	✓ Ro5	✓ Clean	`CC[C@@H](CO)NCCN[C@H](CC)CO`
ZINC6484901	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC896228	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`

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.