Protein profile

VK055_0030

bacterial regulatory, luxR family protein

Genome: KpATCC43816

Gene: AIK78661.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GS53

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Amino acids 240

Annotations 4

Features 28

PDB binders 5

Druggability 0.8

Overview

Basic information about this protein and its source genome.

Accession: VK055_0030
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78661.1
Status: annotated
Amino acids: 240
Structure source: AlphaFold + ColabFold

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0051301 The process resulting in division and partitioning of components of a cell to form more cells; may or may not be accompanied by the physical separation of a cell into distinct, individually membrane-bounded daughter cells. GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 30.769
Localization: Cytoplasmic
ColabFold pLDDT: 94.52

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 0.8

Structure A0A0H3GS53

Pocket Pocket 1

P2Rank 0.826

Structure A0A0H3GS53

Pocket Pocket 1

ColabFold model

FPocket 0.811 · Pocket 1

P2Rank 0.82 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 63 / 4744 genomes with a hit

Normalized 0.013

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0051301 The process resulting in division and partitioning of components of a cell to form more cells; may or may not be accompanied by the physical separation of a cell into distinct, individually membrane-bounded daughter cells.
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
24	157	Pfam	PF03472	Autoinducer binding domain
24	157	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
1	176	Gene3D	G3DSA:3.30.450.80	-
1	176	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
177	240	FunFam	G3DSA:1.10.10.10:FF:000297	DNA-binding transcriptional activator SdiA
180	235	CDD	cd06170	LuxR_C_like
180	235	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
180	234	Pfam	PF00196	Bacterial regulatory proteins, luxR family
180	234	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
98	239	PANTHER	PTHR44688	-
177	240	Gene3D	G3DSA:1.10.10.10	-
177	240	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
194	210	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
194	210	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
180	194	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
180	194	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
210	222	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
210	222	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
8	170	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
8	170	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
177	234	SMART	SM00421	luxrmega5
177	234	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
164	240	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
164	240	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
194	221	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
194	221	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
173	238	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
173	238	InterPro	IPR000792	Transcription regulator LuxR, C-terminal

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_A0A0H3GS53	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0030	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
1				0.8

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				18.15	0.816

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				0.811

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	18.21	0.817
2	2.38	0.063
3	1.53	0.022

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.

94 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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
480	4Y13	Q8XBD0	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO)O`
482	4Y15	Q8XBD0	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
EVY	6CBQ	Q9RMS5	339.5 Da LogP 4.76 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O`
HTF	2AVX	P07026	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
LAE	4Y17	Q8XBD0	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

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
EWM	Q9RMS5	8.30	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL0	Q9RMS5	8.22	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
OHN	Q9RMS5	7.83	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL259441	Q9RMS5	7.52	295.3 Da LogP 2.33 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O`
K4G	Q9RMS5	7.11	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL1823931	Q9RMS5	7.09	313.5 Da LogP 3.23 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL1812080	P12746	6.89	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL259439	Q9RMS5	6.89	317.4 Da LogP 3.63 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
HT5	P12746	6.89	271.4 Da LogP 3.28 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL265683	Q9RMS5	6.80	263.3 Da LogP 1.06 TPSA 64.6	✓ Ro5	✓ Clean	`CCOc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL258913	Q9RMS5	6.75	284.1 Da LogP 1.49 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCOC1=O)c1ccc(Br)cc1`
CHEMBL259440	Q9RMS5	6.70	334.4 Da LogP 1.76 TPSA 93.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL4517457	P12746	6.60	253.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)CC1CCCC1`
CHEMBL467397	P35327	6.52	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL1814832	P12746	6.51	229.3 Da LogP 2.11 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL1812089	P12746	6.46	311.4 Da LogP 3.04 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCSC1=O`
CHEMBL1814829	P12746	6.46	257.4 Da LogP 1.67 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL405298	P12746	6.46	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL458227	P35327	6.46	319.3 Da LogP 2.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL1812101	Q9RMS5	6.45	281.4 Da LogP 4.15 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NC1CCCC1`
CHEMBL499747	P35327	6.43	277.3 Da LogP 0.78 TPSA 73.9	✓ Ro5	✓ Clean	`O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCOC1=O`
CHEMBL450689	P35327	6.41	359.2 Da LogP 1.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(I)c1)N[C@H]1CCOC1=O`
CHEMBL4535946	P12746	6.30	227.3 Da LogP 0.42 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL513503	P35327	6.30	301.3 Da LogP 2.07 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(C(F)(F)F)c1)N[C@H]1CCOC1=O`
CHEMBL457115	P35327	6.28	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1cccc(Br)c1)N[C@H]1CCOC1=O`
CHEMBL4571277	P35327	6.22	253.7 Da LogP 1.31 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL468624	P12746	6.22	287.2 Da LogP 1.68 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O`
CHEMBL468790	P35327	6.22	345.1 Da LogP 1.27 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O`
CHEMBL473573	P35327	6.22	219.2 Da LogP 0.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@H]1CCOC1=O`
CHEMBL1812087	P12746	6.11	314.2 Da LogP 2.14 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Br)cc1)N[C@H]1CCSC1=O`
CHEMBL4279608	Q9RMS5	6.09	283.4 Da LogP 2.99 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1`
CHEMBL1814831	P12746	6.08	215.3 Da LogP 1.71 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL4283085	Q9RMS5	6.08	295.4 Da LogP 3.32 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O`
CHEMBL463121	P35327	6.06	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL502197	P35327	6.03	269.3 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)N[C@H]1CCOC1=O`
CHEMBL468791	P35327	6.02	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL457113	P35327	6.01	267.7 Da LogP 1.70 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O`
CHEMBL503238	P35327	6.00	278.3 Da LogP 0.96 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O`
CHEMBL511677	P35327	6.00	305.2 Da LogP 1.82 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCOC1=O`

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
ZINC100297583	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100648301	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC103679989	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC13350890	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC2516268	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840883	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840884	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840890	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840891	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4102231	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC4102234	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764633	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764884	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC6397039	1.000	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC64633540	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786	1.000	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857990	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859360	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859363	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC72400435	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC85891448	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC8674155	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC95669491	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC135816904	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239	0.973	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039	0.973	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	0.973	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	0.973	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436849	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	0.973	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

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.