Protein profile

PA3477

transcriptional regulator RhlR

Genome: NC_002516.2

Gene: PA3477 vsmR lasM rhlR Structure source: Experimental + AlphaFold UniProt P54292

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Amino acids 241

Annotations 16

Features 28

PDB binders 21

Druggability 0.899

Overview

Basic information about this protein and its source genome.

Accession: PA3477
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3477 vsmR lasM rhlR
Status: annotated
Amino acids: 241
Structure source: Experimental + AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0032993 A macromolecular complex containing both protein and DNA molecules. GO:0001216 A DNA-binding transcription factor activity that activates or increases transcription of specific gene sets. GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0001217 A DNA-binding transcription factor activity that represses or decreases the transcription of specific gene sets. GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.899

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

16 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0032993 A macromolecular complex containing both protein and DNA molecules.
GO:0001216 A DNA-binding transcription factor activity that activates or increases transcription of specific gene sets.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0001217 A DNA-binding transcription factor activity that represses or decreases the transcription of specific gene sets.
GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response.
GO:0000976 Binding to a specific sequence of DNA that is part of a regulatory region that controls transcription of that section of the DNA. The transcribed region might be described as a gene, cistron, or operon.
GO:0010467 The process in which a gene's sequence is converted into a mature gene product (protein or RNA). This includes the production of an RNA transcript and its processing, as well as translation and maturation for protein-coding genes.
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.
GO:0046889 Any process that activates or increases the frequency, rate or extent of the chemical reactions and pathways resulting in the formation of lipids.
GO:0045862 Any process that activates or increases the frequency, rate or extent of the hydrolysis of a peptide bond or bonds within a protein.
GO:0062162 Any process that increases the frequency, rate or extent of a pyocyanine biosynthetic process.
GO:1900378 Any process that activates or increases the frequency, rate or extent of secondary metabolite biosynthetic process.
GO:0009372 The cell-cell signaling process in which single-celled organisms carry out coordinated responses by monitoring their own population density, and often also that of other microbes, by producing small, diffusible, signal molecules, detecting the concentration of these molecules, and triggering a signal transduction pathway when a certain threshold is reached. Quorum sensing can occur amongst microbial communities in the environment or within host organisms.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
9	172	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
9	172	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
26	164	Pfam	PF03472	Autoinducer binding domain
26	164	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
181	235	Pfam	PF00196	Bacterial regulatory proteins, luxR family
181	235	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
181	229	CDD	cd06170	LuxR_C_like
181	229	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
181	195	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
181	195	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
195	211	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
195	211	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
211	223	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
211	223	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
171	241	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
171	241	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
195	222	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
195	222	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
174	239	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
174	239	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
180	241	Gene3D	G3DSA:1.10.10.10	-
180	241	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
178	241	FunFam	G3DSA:1.10.10.10:FF:000297	DNA-binding transcriptional activator SdiA
3	177	Gene3D	G3DSA:3.30.450.80	-
3	177	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
29	240	PANTHER	PTHR44688	-
178	235	SMART	SM00421	luxrmega5
178	235	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

6 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7R3G	X-ray	2.15 Å	A,B	100.0% 1-241	PDBe RCSB PDBj File	Viewing
PDB 7R3J	X-ray	3.06 Å	C,D	100.0% 1-241	PDBe RCSB PDBj File	Loaded
PDB 8B4A	X-ray	3.06 Å	C,D	100.0% 1-241	PDBe RCSB PDBj File	Loaded
PDB 7R3I	X-ray	3.10 Å	A,B	100.0% 1-241	PDBe RCSB PDBj File	Loaded
PDB 7R3E	X-ray	3.46 Å	A,B	100.0% 1-241	PDBe RCSB PDBj File	Loaded
PDB 7R3H	X-ray	3.49 Å	A,B,C,D	100.0% 1-241	PDBe RCSB PDBj File	Loaded
AlphaFold PA3477	AlphaFold	—	—	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				0.899

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				23.35	0.888

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				0.929

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.

101 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
3M5	6MVN	A0A0H2Z901	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
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`
EWM	6CC0	Q9RMS5	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
FX7	6D6O	P25084	556.3 Da LogP 6.32 TPSA 98.5	2 viol.	✓ Clean	`CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+…`
FXD	6D6A	P25084	534.2 Da LogP 5.27 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3…`
FXJ	6D6N	P25084	564.2 Da LogP 5.28 TPSA 107.8	2 viol.	✓ Clean	`COc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3cccc…`
FXS	6D6B	P25084	579.2 Da LogP 5.18 TPSA 141.7	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](…`
FY1	6D6P	P25084	474.1 Da LogP 4.03 TPSA 90.7	✓ Ro5	✓ Clean	`COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]`
FY4	6D6L	P25084	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)…`
FY7	6D6D	P25084	559.2 Da LogP 5.14 TPSA 122.3	2 viol.	✓ Clean	`c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3c…`
FYD	6D6C	P25084	564.2 Da LogP 5.28 TPSA 107.8	2 viol.	✓ Clean	`COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3…`
HTF	2AVX	P07026	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
K5D	6MWH	P25084	326.2 Da LogP 1.71 TPSA 58.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C…`
K5G	6MWL	P25084	358.3 Da LogP 2.76 TPSA 55.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O`
K5J	6MWW	P25084	351.4 Da LogP 1.34 TPSA 89.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]2C[C@H]3C[C…`
K5M	6MWZ	P25084	351.4 Da LogP 1.34 TPSA 89.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@@H]3C[C…`
TX3	3IX8	P25084	537.6 Da LogP 6.32 TPSA 55.4	2 viol.	✓ Clean	`Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl`
TX7	6D6M	P25084	613.1 Da LogP 6.03 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)…`
TY4	3JPU	P25084	527.6 Da LogP 6.87 TPSA 55.4	2 viol.	✓ Clean	`Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3…`

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
OHN	P25084	8.82	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL3421671	P25084	8.44	583.2 Da LogP 3.75 TPSA 135.9	1 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)CCC1=O)Nc1c…`
HL0	Q9RMS5	8.22	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
CHEMBL1823932	P25084	8.00	295.4 Da LogP 2.29 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCC/C=C/CCC(=O)CC(=O)N[C@H]1CCOC1=O`
TX1	P25084	7.55	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br…`
OHM	P25084	7.53	296.4 Da LogP 2.09 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=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`
CHEMBL1818524	P25084	7.40	299.5 Da LogP 4.06 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL8609	P25084	7.27	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL4461584	P25084	7.15	568.6 Da LogP 5.92 TPSA 98.5	2 viol.	✓ Clean	`O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[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`
CHEMBL208383	P25084	6.96	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
LAE	P25084	6.96	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL3421670	P25084	6.92	597.2 Da LogP 3.88 TPSA 135.9	1 viol.	✓ Clean	`O=C(CCCN1C(=O)CCC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1…`
CHEMBL259439	Q9RMS5	6.89	317.4 Da LogP 3.63 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
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`
CHEMBL264944	P25084	6.60	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O`
CHEMBL4285396	P25084	6.59	297.4 Da LogP 3.38 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NCC1CCCO1`
CHEMBL1812101	Q9RMS5	6.45	281.4 Da LogP 4.15 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NC1CCCC1`
CHEMBL473592	P25084	6.27	261.3 Da LogP 0.62 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1`
CHEMBL405298	P25084	6.21	264.2 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O`
CHEMBL4279608	Q9RMS5	6.09	283.4 Da LogP 2.99 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1`
CHEMBL4283085	Q9RMS5	6.08	295.4 Da LogP 3.32 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O`
CHEMBL4282406	P25084	6.00	319.4 Da LogP 3.08 TPSA 64.6	✓ Ro5	✓ Clean	`CCCCCCCOc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL3421663	P25084	—	543.2 Da LogP 5.56 TPSA 93.8	2 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OCCCCN=C=S)Nc1ccccc1[N+](=…`
CHEMBL3421666	P25084	—	581.2 Da LogP 3.52 TPSA 135.9	1 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OC(=O)CCN1C(=O)C=CC1=O)Nc1…`
CHEMBL3421669	P25084	—	595.2 Da LogP 3.66 TPSA 135.9	1 viol.	✓ Clean	`O=C(CCCN1C(=O)C=CC1=O)Oc1c(Br)cc(Br)cc1CNC(=O)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
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`
ZINC137084200	1.000	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=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`
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.