Protein profile

PA1430

transcriptional regulator LasR

Genome: NC_002516.2

Gene: PA1430 lasR Structure source: Experimental + AlphaFold UniProt P25084

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Amino acids 239

Annotations 11

Features 27

PDB binders 19

Druggability 0.86

Overview

Basic information about this protein and its source genome.

Accession: PA1430
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1430 lasR
Status: annotated
Amino acids: 239
Structure source: Experimental + AlphaFold

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:0043565 Binding to DNA of a specific nucleotide composition, e.g. GC-rich DNA binding, or with a specific sequence motif or type of DNA e.g. promotor binding or rDNA binding. 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: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
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 0.86

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

11 GO

Gene Ontology (GO)

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:0043565 Binding to DNA of a specific nucleotide composition, e.g. GC-rich DNA binding, or with a specific sequence motif or type of DNA e.g. promotor binding or rDNA binding.
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:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.
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:0060310 Any process that modulates the rate, frequency or extent of elastin catabolism, the chemical reactions and pathways resulting in the breakdown of elastin.
GO:0010468 Any process that modulates the frequency, rate or extent of gene expression. Gene expression is the process in which a gene's coding sequence is converted into a mature gene product (protein or RNA).
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.

27 records

Show feature table

Start	End	DB	Term	Name
18	160	Pfam	PF03472	Autoinducer binding domain
18	160	InterPro	IPR005143	Transcription factor LuxR-like, autoinducer-binding domain
191	207	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
191	207	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
177	191	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
177	191	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
207	219	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
207	219	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
177	233	CDD	cd06170	LuxR_C_like
177	233	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
176	231	Pfam	PF00196	Bacterial regulatory proteins, luxR family
176	231	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
176	237	Gene3D	G3DSA:1.10.10.10	-
176	237	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
174	231	SMART	SM00421	luxrmega5
174	231	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
170	237	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
170	237	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
170	235	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
170	235	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
9	160	SUPERFAMILY	SSF75516	Pheromone-binding domain of LuxR-like quorum-sensing transcription factors
9	160	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily
191	218	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
191	218	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
55	236	PANTHER	PTHR44688	-
1	173	Gene3D	G3DSA:3.30.450.80	-
1	173	InterPro	IPR036693	Transcription factor LuxR-like, autoinducer-binding domain superfamily

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

21 + 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 3IX3	X-ray	1.40 Å	A,B	72.4% 1-173	PDBe RCSB PDBj File	Viewing
PDB 6MWL	X-ray	1.50 Å	A,B	100.0% 1-239	PDBe RCSB PDBj File	Loaded
PDB 6D6L	X-ray	1.63 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6O	X-ray	1.65 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6P	X-ray	1.65 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6MWZ	X-ray	1.66 Å	A,B	100.0% 1-239	PDBe RCSB PDBj File	Loaded
PDB 6D6B	X-ray	1.70 Å	A,B,C,D,E,F,G,H	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6D	X-ray	1.70 Å	A,B	70.7% 1-169	PDBe RCSB PDBj File	Loaded
PDB 2UV0	X-ray	1.80 Å	E,F,G,H	72.4% 1-173	PDBe RCSB PDBj File	Loaded
PDB 3IX4	X-ray	1.80 Å	A,B,C,D,E,F,G,H	72.4% 1-173	PDBe RCSB PDBj File	Loaded
PDB 3IX8	X-ray	1.80 Å	A,B,C,D	72.4% 1-173	PDBe RCSB PDBj File	Loaded
PDB 6D6N	X-ray	1.81 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6C	X-ray	1.88 Å	A,B,C,D,E,F,G,H,I,J,K,L	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6A	X-ray	1.90 Å	A,B,C,D,E,F,G,H	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6D6M	X-ray	1.90 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6MWH	X-ray	2.20 Å	A,B	100.0% 1-239	PDBe RCSB PDBj File	Loaded
PDB 3JPU	X-ray	2.30 Å	A,B,C,D,E	72.4% 1-173	PDBe RCSB PDBj File	Loaded
PDB 4NG2	X-ray	2.41 Å	A,B,C,D	71.1% 1-170	PDBe RCSB PDBj File	Loaded
PDB 6MWW	X-ray	2.76 Å	A,B	100.0% 1-239	PDBe RCSB PDBj File	Loaded
PDB 6V7X	X-ray	2.90 Å	B	100.0% 1-239	PDBe RCSB PDBj File	Loaded
PDB 6V7W	X-ray	3.00 Å	B,E	100.0% 1-239	PDBe RCSB PDBj File	Loaded
AlphaFold PA1430	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				0.86

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				30.79	0.936

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				0.799
2				0.474
3				0.319

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.

126 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
FX7	6D6O 1.65 Å Open crystal	556.3 Da LogP 6.32 TPSA 98.5	2 viol.	✓ Clean	`CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+…`
FXD	6D6A 1.90 Å Open crystal	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 1.81 Å Open crystal	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 1.70 Å Open crystal	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 1.65 Å Open crystal	474.1 Da LogP 4.03 TPSA 90.7	✓ Ro5	✓ Clean	`COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]`
FY4	6D6L 1.63 Å Open crystal	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 1.70 Å Open crystal	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 1.88 Å Open crystal	564.2 Da LogP 5.28 TPSA 107.8	2 viol.	✓ Clean	`COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3…`
K5D	6MWH 2.20 Å Open crystal	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 1.50 Å Open crystal	358.3 Da LogP 2.76 TPSA 55.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O`
K5J	6MWW 2.76 Å Open crystal	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 1.66 Å Open crystal	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 1.80 Å Open crystal	537.6 Da LogP 6.32 TPSA 55.4	2 viol.	✓ Clean	`Cc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3Cl`
TX7	6D6M 1.90 Å Open crystal	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 2.30 Å Open crystal	527.6 Da LogP 6.87 TPSA 55.4	2 viol.	✓ Clean	`Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3…`

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`
482	5L09	A1JMX7	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`
HL6	3QP6	Q7NQP7	199.2 Da LogP 1.00 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCOC1=O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
OHN	8.82	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL1823931	8.81	313.5 Da LogP 3.23 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O`
CHEMBL3421671	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…`
CHEMBL1823932	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`
K4G	8.00	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL4283085	7.83	295.4 Da LogP 3.32 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O`
TX1	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	7.53	296.4 Da LogP 2.09 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O`
EWM	7.48	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
CHEMBL1818524	7.40	299.5 Da LogP 4.06 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCSC1=O`
CHEMBL8609	7.27	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL4461584	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-…`
CHEMBL208383	6.96	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
LAE	6.96	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
CHEMBL3421670	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…`
CHEMBL1812101	6.79	281.4 Da LogP 4.15 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NC1CCCC1`
CHEMBL264944	6.60	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O`
HL0	6.60	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
CHEMBL4285396	6.59	297.4 Da LogP 3.38 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NCC1CCCO1`
HTF	6.47	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
CHEMBL473592	6.27	261.3 Da LogP 0.62 TPSA 72.5	✓ Ro5	✓ Clean	`O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1`
CHEMBL405298	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	6.04	283.4 Da LogP 2.99 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1`
CHEMBL4282406	6.00	319.4 Da LogP 3.08 TPSA 64.6	✓ Ro5	✓ Clean	`CCCCCCCOc1ccc(C(=O)N[C@H]2CCOC2=O)cc1`
CHEMBL3421663	—	543.2 Da LogP 5.56 TPSA 93.8	2 viol.	✓ Clean	`O=C(Cc1cc(Br)cc(Br)c1OCCCCN=C=S)Nc1ccccc1[N+](=…`
CHEMBL3421666	—	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	—	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…`

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
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`
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`
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`
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	P35327	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`
CHEMBL1814831	P12746	6.08	215.3 Da LogP 1.71 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCSC1=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
ZINC100295683	1.000	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC100295686	1.000	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC101234515	1.000	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101234518	1.000	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239737	1.000	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239738	1.000	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC103636971	1.000	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC103636972	1.000	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC135816904	1.000	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=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`
ZINC137084239	1.000	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC29047838	1.000	312.2 Da LogP 1.81 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O`
ZINC38146039	1.000	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146040	1.000	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146041	1.000	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	1.000	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	1.000	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764616	1.000	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764622	1.000	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	1.000	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436849	1.000	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	1.000	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC35874823	0.975	243.3 Da LogP 0.75 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC35874824	0.975	243.3 Da LogP 0.75 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC35874825	0.975	243.3 Da LogP 0.75 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC35874826	0.975	243.3 Da LogP 0.75 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC4102231	0.973	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6397039	0.973	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC72112658	0.921	309.5 Da LogP 3.71 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCCC1=O`
ZINC72112659	0.921	309.5 Da LogP 3.71 TPSA 63.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCCC1=O`
ZINC100165428	0.889	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764670	0.889	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC64859369	0.889	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC40897549	0.865	219.2 Da LogP 0.66 TPSA 55.4	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@H]1CCOC1=O`
ZINC95704995	0.848	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC209058826	0.842	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCSC1=O`
ZINC72106509	0.842	243.4 Da LogP 2.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCSC1=O`
ZINC8436854	0.830	325.4 Da LogP 2.87 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC8436856	0.830	325.4 Da LogP 2.87 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC100648301	0.821	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	0.821	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241	0.821	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC4102234	0.821	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482	0.821	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	0.821	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	0.821	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746	0.821	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785	0.821	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786	0.821	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC85891448	0.821	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=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.