Protein profile

PA4393

AmpG protein

Genome: NC_002516.2

Gene: ampG PA4393 Structure source: AlphaFold UniProt G3XCT7 UniProt Q9X3S5

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Amino acids 594

Annotations 6

Features 59

PDB binders 0

Druggability 0.89

Overview

Basic information about this protein and its source genome.

Accession: PA4393
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: ampG PA4393
Status: annotated
Amino acids: 594
Structure source: AlphaFold

GO:0009276 The peptidoglycan layer of the Gram-negative cell envelope. In Gram-negative cells the peptidoglycan is relatively thin (1-2nm) and is linked to the outer membrane by lipoproteins. In Gram-negative cells the peptidoglycan is too thin to retain the primary stain in the Gram staining procedure and therefore cells appear red after Gram stain. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0008521 Enables the transfer of acetyl-CoA from one side of a membrane to the other. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis. 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:0035348 The process in which acetyl-CoA is transported across a membrane. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis. GO:0046677 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 an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.612
Human E-value: 5.63e-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 0.89

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:0009276 The peptidoglycan layer of the Gram-negative cell envelope. In Gram-negative cells the peptidoglycan is relatively thin (1-2nm) and is linked to the outer membrane by lipoproteins. In Gram-negative cells the peptidoglycan is too thin to retain the primary stain in the Gram staining procedure and therefore cells appear red after Gram stain.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0008521 Enables the transfer of acetyl-CoA from one side of a membrane to the other. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis.
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:0035348 The process in which acetyl-CoA is transported across a membrane. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis.
GO:0046677 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 an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Sequence Features

Domain/signature hits from InterPro and related databases.

59 records

Show feature table

Start	End	DB	Term	Name
307	332	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
557	575	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
113	135	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
514	524	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
90	107	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
311	333	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	230	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
414	435	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	402	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
378	400	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	42	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
333	337	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
52	69	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
231	253	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
231	250	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
410	432	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	219	FunFam	G3DSA:1.20.1250.20:FF:000072	Muropeptide transporter AmpG
490	512	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	189	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
364	585	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
364	585	InterPro	IPR036259	MFS transporter superfamily
16	217	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
16	217	InterPro	IPR036259	MFS transporter superfamily
256	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
439	461	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
442	467	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	42	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
544	554	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
251	255	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
29	534	NCBIfam	TIGR00901	AmpG family muropeptide MFS transporter
43	47	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
403	413	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	576	PANTHER	PTHR12778	SOLUTE CARRIER FAMILY 33 ACETYL-COA TRANSPORTER -RELATED
1	576	InterPro	IPR004752	AmpG-like permease/Acetyl-coenzyme A transporter 1
156	178	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
188	210	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
190	210	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	158	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
487	513	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
89	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
338	357	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
159	178	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
525	547	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
113	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
358	376	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
108	112	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
525	543	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	107	Pfam	PF13000	Acetyl-coenzyme A transporter 1
21	107	InterPro	IPR024371	Acetyl-coenzyme A transporter 1-like
70	89	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
468	486	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
436	441	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	579	SUPERFAMILY	SSF103473	MFS general substrate transporter
12	579	InterPro	IPR036259	MFS transporter superfamily
275	306	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
576	594	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
555	575	Phobius	TRANSMEMBRANE	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

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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 PA4393	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
8				0.89
7				0.837
11				0.836
19				0.487

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.

100 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
CHEMBL3648555	O00400	9.10	544.6 Da LogP 4.06 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648538	O00400	9.05	558.6 Da LogP 4.63 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(…`
CHEMBL3648544	O00400	9.00	540.6 Da LogP 4.31 TPSA 131.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648553	O00400	9.00	570.7 Da LogP 3.94 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3639474	O00400	8.92	630.7 Da LogP 4.97 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648551	O00400	8.92	540.6 Da LogP 4.57 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648629	O00400	8.92	568.7 Da LogP 4.95 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648511	O00400	8.89	512.6 Da LogP 4.80 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648532	O00400	8.89	530.6 Da LogP 3.94 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648537	O00400	8.89	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648539	O00400	8.89	572.6 Da LogP 5.02 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648541	O00400	8.89	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648554	O00400	8.89	544.6 Da LogP 4.06 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648522	O00400	8.85	510.6 Da LogP 4.55 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648540	O00400	8.85	568.7 Da LogP 5.27 TPSA 120.3	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648543	O00400	8.85	540.6 Da LogP 4.49 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648546	O00400	8.85	566.7 Da LogP 5.11 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648556	O00400	8.85	582.7 Da LogP 4.74 TPSA 137.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648557	O00400	8.85	592.7 Da LogP 5.03 TPSA 150.0	3 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648616	O00400	8.85	634.7 Da LogP 4.62 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648619	O00400	8.85	620.7 Da LogP 4.57 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648523	O00400	8.82	542.6 Da LogP 4.43 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648526	O00400	8.82	496.6 Da LogP 4.48 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648528	O00400	8.82	544.6 Da LogP 4.24 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648530	O00400	8.82	560.7 Da LogP 4.96 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648581	O00400	8.82	624.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648547	O00400	8.80	566.7 Da LogP 5.11 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648552	O00400	8.80	570.7 Da LogP 3.94 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648558	O00400	8.80	610.7 Da LogP 5.33 TPSA 129.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648569	O00400	8.80	552.6 Da LogP 4.48 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648578	O00400	8.80	611.7 Da LogP 4.97 TPSA 141.9	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648615	O00400	8.80	610.7 Da LogP 4.86 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648638	O00400	8.80	597.7 Da LogP 5.32 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3651826	O00400	8.80	626.8 Da LogP 5.33 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)c(C)c2)c…`
CHEMBL3892965	O00400	8.80	601.7 Da LogP 5.07 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3937585	O00400	8.80	583.7 Da LogP 4.93 TPSA 127.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648513	O00400	8.77	550.6 Da LogP 4.94 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648521	O00400	8.77	498.6 Da LogP 4.72 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648542	O00400	8.77	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648559	O00400	8.77	592.7 Da LogP 5.03 TPSA 150.0	3 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648591	O00400	8.77	618.7 Da LogP 5.71 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648606	O00400	8.77	612.7 Da LogP 5.02 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648620	O00400	8.77	644.7 Da LogP 5.63 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648621	O00400	8.77	630.7 Da LogP 5.16 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3930046	O00400	8.77	615.7 Da LogP 5.46 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648516	O00400	8.74	526.6 Da LogP 4.06 TPSA 128.2	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648525	O00400	8.74	524.6 Da LogP 5.26 TPSA 111.1	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648597	O00400	8.74	593.6 Da LogP 5.00 TPSA 146.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648608	O00400	8.74	598.7 Da LogP 4.71 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648609	O00400	8.74	612.7 Da LogP 5.10 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648611	O00400	8.74	598.7 Da LogP 4.72 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3651823	O00400	8.74	614.7 Da LogP 5.08 TPSA 136.1	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)c(=O)n…`
CHEMBL3905533	O00400	8.74	597.7 Da LogP 5.32 TPSA 127.7	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648527	O00400	8.72	595.6 Da LogP 4.71 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648534	O00400	8.72	530.6 Da LogP 3.94 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648535	O00400	8.72	512.6 Da LogP 3.80 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O…`
CHEMBL3648545	O00400	8.72	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648549	O00400	8.72	566.7 Da LogP 5.13 TPSA 120.3	2 viol.	✓ Clean	`C=CCOC1CCC(n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[…`
CHEMBL3648560	O00400	8.72	596.7 Da LogP 5.08 TPSA 129.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648567	O00400	8.72	553.6 Da LogP 4.56 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648576	O00400	8.72	565.6 Da LogP 4.47 TPSA 144.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648577	O00400	8.72	582.7 Da LogP 4.53 TPSA 137.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648583	O00400	8.72	616.7 Da LogP 4.85 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648596	O00400	8.72	660.8 Da LogP 6.23 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648603	O00400	8.72	582.7 Da LogP 4.61 TPSA 129.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648613	O00400	8.72	652.7 Da LogP 5.26 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648614	O00400	8.72	616.7 Da LogP 4.67 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648618	O00400	8.72	626.8 Da LogP 5.49 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3918072	O00400	8.72	637.7 Da LogP 5.47 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3954654	O00400	8.72	595.7 Da LogP 5.07 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648517	O00400	8.70	482.5 Da LogP 3.85 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648531	O00400	8.70	555.6 Da LogP 4.73 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648533	O00400	8.70	530.6 Da LogP 3.85 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648570	O00400	8.70	581.7 Da LogP 5.34 TPSA 132.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648572	O00400	8.70	640.8 Da LogP 5.80 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648610	O00400	8.70	638.6 Da LogP 4.87 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648612	O00400	8.70	596.7 Da LogP 4.49 TPSA 140.5	1 viol.	✓ Clean	`C=CC(O)CO[C@H]1CC[C@H](n2c(=O)c(Cc3ccc(-c4ccccc…`
CHEMBL3648633	O00400	8.70	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648639	O00400	8.70	583.7 Da LogP 4.93 TPSA 127.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3953226	O00400	8.70	615.7 Da LogP 5.46 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3639473	O00400	8.68	580.6 Da LogP 5.36 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648515	O00400	8.68	498.6 Da LogP 4.49 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648524	O00400	8.68	522.6 Da LogP 5.03 TPSA 111.1	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648566	O00400	8.68	584.7 Da LogP 4.33 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648582	O00400	8.68	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648605	O00400	8.68	598.7 Da LogP 3.66 TPSA 149.8	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648617	O00400	8.68	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648627	O00400	8.68	642.7 Da LogP 5.39 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648636	O00400	8.68	602.7 Da LogP 4.38 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3651825	O00400	8.68	584.7 Da LogP 4.59 TPSA 129.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O…`
CHEMBL3942491	O00400	8.68	611.7 Da LogP 5.71 TPSA 127.7	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648529	O00400	8.66	512.6 Da LogP 3.80 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648575	O00400	8.66	626.8 Da LogP 5.49 TPSA 140.5	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648585	O00400	8.66	630.7 Da LogP 5.24 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648588	O00400	8.66	511.6 Da LogP 4.40 TPSA 107.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648592	O00400	8.66	618.7 Da LogP 5.71 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648594	O00400	8.66	644.7 Da LogP 6.21 TPSA 137.4	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648598	O00400	8.66	593.6 Da LogP 5.00 TPSA 146.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648625	O00400	8.66	588.6 Da LogP 4.07 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648630	O00400	8.66	584.7 Da LogP 4.33 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

No virtual-screening candidates for this protein.

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.