Protein profile

PA4900

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA4900 Structure source: AlphaFold UniProt Q9HUR3

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Amino acids 446

Annotations 3

Features 51

PDB binders 0

Druggability 0.859

Overview

Basic information about this protein and its source genome.

Accession: PA4900
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4900
Status: annotated
Amino acids: 446
Structure source: AlphaFold

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. 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 (%): 27.749
Human E-value: 1.17e-07
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 0.859

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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.
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.

51 records

Show feature table

Start	End	DB	Term	Name
28	286	Pfam	PF07690	Major Facilitator Superfamily
28	286	InterPro	IPR011701	Major facilitator superfamily
271	281	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
77	87	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
377	401	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	431	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
22	431	InterPro	IPR020846	Major facilitator superfamily domain
377	399	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
402	406	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
9	430	SUPERFAMILY	SSF103473	MFS general substrate transporter
9	430	InterPro	IPR036259	MFS transporter superfamily
58	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	43	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
118	143	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
118	143	InterPro	IPR005829	Sugar transporter, conserved site
44	54	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
336	340	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
282	306	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	145	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
23	430	CDD	cd17365	MFS_PcaK_like
112	134	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
345	364	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
409	428	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
76	93	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
76	93	InterPro	IPR005829	Sugar transporter, conserved site
112	134	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	106	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	249	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
250	270	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
341	365	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
146	171	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
366	376	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
318	335	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	310	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
172	176	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
407	428	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
173	195	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
307	317	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
88	106	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	43	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
429	446	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	428	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
107	111	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
55	76	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	427	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
16	427	InterPro	IPR036259	MFS transporter superfamily
251	273	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 PA4900	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				0.859
14				0.271

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.

83 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
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]…`
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`
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…`
CHEMBL1197556	Q63089	6.44	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
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…`
CHEMBL9324	O08966	6.27	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
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…`
CHEMBL30	O08966	6.23	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
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…`
CHEMBL311617	Q63089	6.10	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)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	Q8TCC7	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
AIC	O88909	—	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](…`
CFX	O88909	—	427.5 Da LogP 0.10 TPSA 148.3	✓ Ro5	✓ Clean	`CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O…`
CHEMBL1443	O88909	—	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(…`
CHEMBL1537	O88909	—	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
CHEMBL222913	O88909	—	523.6 Da LogP 0.98 TPSA 177.4	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)…`
CHEMBL41194	Q8TCC7	—	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
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`
CHEMBL575	O88909	—	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(…`
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…`
CHEMBL891	O88909	—	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
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`
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…`
PNV	O88909	—	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccc…`
TAZ	O88909	—	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
WPP	O88909	—	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
ZINC11616761	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
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…`
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1530561	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC1530774	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C…`
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)…`
ZINC1726065	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@…`
ZINC2015185	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O…`
ZINC2029382	1.000	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C…`
ZINC2029386	1.000	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)…`
ZINC2121453	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=…`
ZINC21986197	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
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(=…`
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(…`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
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…`
ZINC3830260	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)…`
ZINC3830261	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC3830262	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
ZINC3830593	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC3830594	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1S…`
ZINC3830595	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
ZINC3831070	1.000	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O…`
ZINC3831071	1.000	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(…`
ZINC3831168	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(…`
ZINC3831169	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)…`
ZINC3831170	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C…`
ZINC3831241	1.000	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
ZINC3831242	1.000	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(…`
ZINC3831243	1.000	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC3831281	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H…`
ZINC3831282	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
ZINC3831283	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3875417	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC3875439	1.000	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C…`
ZINC3875980	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=…`
ZINC4097284	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC43409581	1.000	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C…`
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(=…`
ZINC4534031	1.000	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=…`
ZINC5260860	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@…`
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(=…`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC9212279	1.000	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC9302321	1.000	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C…`
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.