Protein profile

PA3749

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA3749 Structure source: AlphaFold UniProt Q9HXP5

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Amino acids 437

Annotations 4

Features 53

PDB binders 0

Druggability 0.733

Overview

Basic information about this protein and its source genome.

Accession: PA3749
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3749
Status: annotated
Amino acids: 437
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: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. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.225
Human E-value: 8.45e-10
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 0.733

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTAATLAADAAPEPANSTTRVAVASFIGTAIEFYDFYVYATAAALVIGPVFFPQTSGTAQMLSAFLTFGIAFLARPLGSALFGHFGDRIGRKSTLVASLLLMGVSTTLIGVLPGYDSIGYWAPLLLCVLRFGQGLGLGGEWGGAALLATENAPAGKRAWFGMFPQLGPSIGFLAANGLFLALAMLLSEEQFREWGWRIPFLLSAALVVVGLYVRLKLAETPVFAKAMAKHERVRLPIAELFAQHWRPTLLGALAMVVCYALFYISTVFSLSYGVASLGFSREEFLGLLCLAVLFMAAATPLSAWLSDRFGRKPVLLLGSLAAIASGFAMEPLLSQGSTFSVALFLCIELFLMGVTFAPMGALLPEIFPTHVRYTGASAAYNLGGILGASVAPYIAQKLVGIGGLGWVGGYVSAAALLSLLAVLCLKETRDNDLGAVS

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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: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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

53 records

Show feature table

Start	End	DB	Term	Name
56	60	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
18	235	FunFam	G3DSA:1.20.1250.20:FF:000001	Dicarboxylate MFS transporter
396	406	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
302	319	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
302	319	InterPro	IPR005829	Sugar transporter, conserved site
166	186	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
407	425	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
315	334	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	54	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
273	283	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
20	399	CDD	cd17369	MFS_ShiA_like
17	437	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
17	437	InterPro	IPR036259	MFS transporter superfamily
28	419	NCBIfam	TIGR00883	metabolite/H+ symporter
28	419	InterPro	IPR004736	MFS transporter, metabolite:H symporter
314	333	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	55	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	430	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
21	430	InterPro	IPR020846	Major facilitator superfamily domain
426	437	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
402	424	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
94	112	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
341	363	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
234	429	Pfam	PF00083	Sugar (and other) transporter
234	429	InterPro	IPR005828	Major facilitator, sugar transporter-like
23	232	Pfam	PF00083	Sugar (and other) transporter
23	232	InterPro	IPR005828	Major facilitator, sugar transporter-like
373	395	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
334	338	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
187	197	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
375	395	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
248	270	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
198	215	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.
113	117	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
306	313	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
165	187	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
61	82	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
284	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
249	272	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
283	305	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
83	93	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
118	137	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
339	363	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
364	374	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
216	248	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
138	165	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	35	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
18	432	SUPERFAMILY	SSF103473	MFS general substrate transporter
18	432	InterPro	IPR036259	MFS transporter superfamily
194	213	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	433	PANTHER	PTHR43045	SHIKIMATE TRANSPORTER
64	86	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 PA3749	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				0.733
7				0.471

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.

68 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	Q63089	6.96	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…`
CHEMBL2074851	Q63089	6.89	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL2074704	Q63089	6.75	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
CHEMBL790	O15245	6.68	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CHEMBL1197556	Q63089	6.44	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
C0R	Q9R0W2	6.41	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(…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL30	O08966	6.23	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
CHEMBL311617	Q63089	6.10	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
QI9	Q63089	6.05	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
7BA	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
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-]`
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…`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`

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…`
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…`
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(…`
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC13513592	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@@]…`
ZINC13719178	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@@…`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
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…`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
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@@]…`
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(…`
ZINC245190540	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@@]…`
ZINC245190541	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@@…`
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…`
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(…`
ZINC3831404	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(O…`
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@@…`
ZINC4095974	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…`
ZINC4535828	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@@]…`
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…`
ZINC5529866	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@@]…`
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…`
ZINC8580676	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@@]…`
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…`
ZINC1660914	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC113749253	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC118934251	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC257358511	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC257358512	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC257358513	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC4691931	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8612985	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC198652706	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc…`
ZINC242648326	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC)c1ccnc2cc…`
ZINC34425447	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(…`
ZINC74348277	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC)c1ccnc2c…`
ZINC96179471	0.817	323.4 Da LogP 3.14 TPSA 51.4	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](N)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.