Protein profile

KP13_32135

beta-lactamase induction signal transducer AmpG

Genome: KpKP13

Gene: ampG AHE46022.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GKG9

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Amino acids 491

Annotations 6

Features 59

PDB binders 0

Druggability 0.742

Overview

Basic information about this protein and its source genome.

Accession: KP13_32135
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ampG AHE46022.1
Status: annotated
Amino acids: 491
Structure source: AlphaFold + ColabFold

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. 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:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.488
Human E-value: 2.02e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.55

Selected Druggability evidence

AlphaFold / UniProt model

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 0.742

Structure A0A0H3GKG9

Pocket Pocket 17

P2Rank 0.904

Structure A0A0H3GKG9

Pocket Pocket 1

ColabFold model

FPocket 0.973 · Pocket 35

P2Rank 0.928 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 113 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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.
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:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.

Sequence Features

Domain/signature hits from InterPro and related databases.

59 records

Show feature table

Start	End	DB	Term	Name
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	69	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
282	287	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
288	309	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
343	353	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
82	101	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
380	402	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	376	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
82	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	412	PANTHER	PTHR12778	SOLUTE CARRIER FAMILY 33 ACETYL-COA TRANSPORTER -RELATED
4	412	InterPro	IPR004752	AmpG-like permease/Acetyl-coenzyme A transporter 1
465	485	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
315	342	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
176	195	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
225	250	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	376	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	201	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
13	201	InterPro	IPR036259	MFS transporter superfamily
220	414	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
220	414	InterPro	IPR036259	MFS transporter superfamily
220	412	FunFam	G3DSA:1.20.1250.20:FF:000080	Muropeptide transporter AmpG
287	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	176	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	402	CDD	cd17486	MFS_AmpG_like
107	131	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	406	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
13	406	InterPro	IPR020846	Major facilitator superfamily domain
14	405	SUPERFAMILY	SSF103473	MFS general substrate transporter
14	405	InterPro	IPR036259	MFS transporter superfamily
486	491	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
144	166	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
404	423	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
62	81	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	38	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	14	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
109	131	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
424	445	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	363	NCBIfam	TIGR00901	AmpG family muropeptide MFS transporter
228	250	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
260	282	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	43	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
15	38	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
426	448	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
458	480	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	403	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	61	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	381	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
251	261	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
177	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	142	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
446	464	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
143	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
262	281	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	366	Pfam	PF07690	Major Facilitator Superfamily
17	366	InterPro	IPR011701	Major facilitator superfamily
11	203	FunFam	G3DSA:1.20.1250.20:FF:000072	Muropeptide transporter AmpG
102	106	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
310	314	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
196	224	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GKG9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_32135	ColabFold	—	—	full sequence	—	Loaded

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
17				0.742
35				0.632
26				0.397

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	18.44	0.823
2	18.17	0.817
3	4.22	0.172
4	2.21	0.053
5	1.37	0.016

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
35				0.973
38				0.952
36				0.789
37				0.591

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	25.1	0.904
2	17.73	0.807
3	7.68	0.406
4	3.35	0.119
5	2.93	0.094

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.