Protein profile

PA4406

UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

Genome: NC_002516.2

Gene: envA lpxC PA4406 Structure source: Experimental + AlphaFold UniProt P47205

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Amino acids 303

Annotations 7

Features 18

PDB binders 54

Druggability 0.723

Overview

Basic information about this protein and its source genome.

Accession: PA4406
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: envA lpxC PA4406
Status: annotated
Amino acids: 303
Structure source: Experimental + AlphaFold

3.5.1.108

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0046872 Binding to a metal ion. GO:0103117 Catalysis of the reaction: a UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-alpha-D-glucosamine + H2O = a UDP-3-O-[(3R)-3-hydroxyacyl]-alpha-D-glucosamine + acetate. GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common. GO:0008759 OBSOLETE. Catalysis of the removal of an acetyl group from the 2-N position of glucosamine in the lipid A precursor UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.723

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

3.5.1.108

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0046872 Binding to a metal ion.
GO:0103117 Catalysis of the reaction: a UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-alpha-D-glucosamine + H2O = a UDP-3-O-[(3R)-3-hydroxyacyl]-alpha-D-glucosamine + acetate.
GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.
GO:0008759 OBSOLETE. Catalysis of the removal of an acetyl group from the 2-N position of glucosamine in the lipid A precursor UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
128	303	Gene3D	G3DSA:3.30.1700.10	lpxc deacetylase, domain 2
128	303	InterPro	IPR011334	UDP-3-O-acyl N-acetylglucosamine deacetylase, C-terminal
3	284	PANTHER	PTHR33694	UDP-3-O-ACYL-N-ACETYLGLUCOSAMINE DEACETYLASE 1, MITOCHONDRIAL-RELATED
3	284	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
128	303	FunFam	G3DSA:3.30.1700.10:FF:000001	UDP-3-O-acyl-N-acetylglucosamine deacetylase
3	124	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
3	124	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
1	127	Gene3D	G3DSA:3.30.230.20	lpxc deacetylase, domain 1
1	127	InterPro	IPR015870	UDP-3-O-acyl N-acetylglucosamine deacetylase, N-terminal
134	277	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
134	277	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
4	275	Pfam	PF03331	UDP-3-O-acyl N-acetylglycosamine deacetylase
4	275	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
1	127	FunFam	G3DSA:3.30.230.20:FF:000001	UDP-3-O-acyl-N-acetylglucosamine deacetylase
2	298	NCBIfam	TIGR00325	UDP-3-O-acyl-N-acetylglucosamine deacetylase
2	298	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
2	279	Hamap	MF_00388	UDP-3-O-acyl-N-acetylglucosamine deacetylase [lpxC].
2	279	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase

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

64 + 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 6CAX	X-ray	1.25 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Viewing
PDB 3UHM	X-ray	1.26 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 3P3E	X-ray	1.28 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6DUI	X-ray	1.55 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 4LCG	X-ray	1.57 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 5DRR	X-ray	1.59 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4LCF	X-ray	1.60 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4LCH	X-ray	1.60 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CIB	X-ray	1.61 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 5DRQ	X-ray	1.63 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6E54	X-ray	1.65 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 5UPG	X-ray	1.70 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 4FW7	X-ray	1.70 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 5U39	X-ray	1.75 Å	A	96.4% 2-293	PDBe RCSB PDBj File	Loaded
PDB 7CIC	X-ray	1.78 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 5VWM	X-ray	1.80 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 6MAE	X-ray	1.80 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PJ2	X-ray	1.80 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4FW6	X-ray	1.83 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6MO4	X-ray	1.84 Å	A	98.3% 2-299	PDBe RCSB PDBj File	Loaded
PDB 6MO5	X-ray	1.85 Å	A	98.3% 2-299	PDBe RCSB PDBj File	Loaded
PDB 6MOD	X-ray	1.85 Å	A	98.3% 2-299	PDBe RCSB PDBj File	Loaded
PDB 5N8C	X-ray	1.90 Å	A,B	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 7K99	X-ray	1.90 Å	A,C	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 2VES	X-ray	1.90 Å	A,B,C	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI9	X-ray	1.90 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7DEM	X-ray	1.90 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PHN	X-ray	1.90 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CIA	X-ray	1.92 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PZV	X-ray	1.92 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4FW5	X-ray	1.99 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6C9C	X-ray	2.00 Å	A	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 7K9A	X-ray	2.00 Å	A,C	100.0% 1-303	PDBe RCSB PDBj File	Loaded
PDB 3U1Y	X-ray	2.00 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 5U3B	X-ray	2.00 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI4	X-ray	2.00 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PZW	X-ray	2.00 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4J3D	X-ray	2.00 Å	A,B	98.0% 1-297	PDBe RCSB PDBj File	Loaded
PDB 7Q01	X-ray	2.01 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 8E4A	X-ray	2.03 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PJG	X-ray	2.04 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4OKG	X-ray	2.06 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7DEN	X-ray	2.07 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI7	X-ray	2.10 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PKM	X-ray	2.10 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CIE	X-ray	2.15 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7DEL	X-ray	2.15 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PZU	X-ray	2.15 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4FW4	X-ray	2.19 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6MOO	X-ray	2.20 Å	A	98.3% 2-299	PDBe RCSB PDBj File	Loaded
PDB 7PK8	X-ray	2.30 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 4FW3	X-ray	2.35 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PZX	X-ray	2.39 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PZS	X-ray	2.45 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CID	X-ray	2.49 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI5	X-ray	2.50 Å	A,B,C,D	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7PKK	X-ray	2.55 Å	A	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI6	X-ray	2.70 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 7CI8	X-ray	3.00 Å	A,B	98.7% 1-299	PDBe RCSB PDBj File	Loaded
PDB 6I46	X-ray	1.75 Å	AAA	98.7% 1-299	PDBe RCSB PDBj File	Metadata only
PDB 6I47	X-ray	1.90 Å	AAA	98.7% 1-299	PDBe RCSB PDBj File	Metadata only
PDB 6I49	X-ray	1.94 Å	AAA,BBB	98.7% 1-299	PDBe RCSB PDBj File	Metadata only
PDB 6I48	X-ray	2.20 Å	AAA	98.7% 1-299	PDBe RCSB PDBj File	Metadata only
PDB 6I4A	X-ray	2.25 Å	AAA	98.7% 1-299	PDBe RCSB PDBj File	Metadata only
AlphaFold PA4406	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				0.723
2				0.506

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	40.14	0.963
2	13.62	0.693
3	3.42	0.123
4	2.07	0.046
5	0.94	0.004

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				0.607

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.

204 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
1JS	4J3D 2.00 Å Open crystal	423.5 Da LogP 0.97 TPSA 127.8	✓ Ro5	✓ Clean	`c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=…`
1WL	4LCF 1.60 Å Open crystal	413.4 Da LogP 1.24 TPSA 133.1	✓ Ro5	✓ Clean	`c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)…`
1WM	4LCG 1.57 Å Open crystal	455.5 Da LogP 1.71 TPSA 144.9	1 viol.	✓ Clean	`c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)…`
1WN	4LCH 1.60 Å Open crystal	469.5 Da LogP 1.89 TPSA 144.9	1 viol.	✓ Clean	`CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#…`
2SZ	4OKG 2.06 Å Open crystal	543.6 Da LogP 3.75 TPSA 99.4	1 viol.	✓ Clean	`CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5c…`
3P3	3P3E 1.28 Å Open crystal	362.4 Da LogP 1.07 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O`
5EM	5DRQ 1.63 Å Open crystal	390.4 Da LogP 1.01 TPSA 130.5	✓ Ro5	✓ Clean	`CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2…`
5EN	5DRR 1.59 Å Open crystal	427.4 Da LogP 1.29 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)…`
7TD	5U3B 2.00 Å Open crystal	319.4 Da LogP 0.43 TPSA 113.7	✓ Ro5	✓ Clean	`CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N`
8GJ	5UPG 1.70 Å Open crystal	412.4 Da LogP 1.36 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S…`
8Q8	5N8C 1.90 Å Open crystal	473.6 Da LogP 2.01 TPSA 125.4	✓ Ro5	✓ Clean	`CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn…`
A5F	6MOO 2.20 Å Open crystal	369.4 Da LogP 0.01 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N`
C90	5U39 1.75 Å Open crystal	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CC…`
FXU	7CI4 2.00 Å Open crystal	340.3 Da LogP 1.29 TPSA 98.5	✓ Ro5	✓ Clean	`CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N`
FXX	7CI5 2.50 Å Open crystal	292.2 Da LogP 1.33 TPSA 101.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N`
FY6	7CI6 2.70 Å Open crystal	264.8 Da LogP 3.22 TPSA 38.0	✓ Ro5	✓ Clean	`C[C@@H](c1nccn1CCCc2ccc(cc2)Cl)O`
FY9	7CI7 2.10 Å Open crystal	484.6 Da LogP 1.09 TPSA 120.9	✓ Ro5	✓ Clean	`CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3c…`
FYF	7CI8 3.00 Å Open crystal	269.3 Da LogP 2.64 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H](c1nccn1Cc2cc(on2)c3ccccc3)O`
FYL	7CI9 1.90 Å Open crystal	412.4 Da LogP 0.43 TPSA 139.8	✓ Ro5	✓ Clean	`CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O`
FYR	7CIB 1.61 Å Open crystal	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(c(c2)O)C(=O)O`
FZ0	7CIC 1.78 Å Open crystal	234.2 Da LogP 1.48 TPSA 64.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)NC(=O)CN`
FZ3	7CID 2.49 Å Open crystal	220.7 Da LogP 3.17 TPSA 17.8	✓ Ro5	✓ Clean	`c1cc(ccc1CCCn2ccnc2)Cl`
FZ6	7CIE 2.15 Å Open crystal	264.2 Da LogP 0.84 TPSA 84.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CO)N`
HUM	6E54 1.65 Å Open crystal	488.5 Da LogP 2.93 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(…`
JBA	6MAE 1.80 Å Open crystal	406.5 Da LogP 1.47 TPSA 113.0	✓ Ro5	✓ Clean	`CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(…`
JCG	6E54 1.65 Å Open crystal	488.5 Da LogP 2.93 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C…`
JWM	6MO4 1.84 Å Open crystal	406.5 Da LogP -0.15 TPSA 132.8	✓ Ro5	✓ Clean	`CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)…`
JWP	6MO5 1.85 Å Open crystal	462.5 Da LogP -0.13 TPSA 142.0	✓ Ro5	✓ Clean	`CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)…`
JWV	6MOD 1.85 Å Open crystal	420.4 Da LogP -1.16 TPSA 142.0	✓ Ro5	✓ Clean	`COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#C…`
L52	4FW3 2.35 Å Open crystal	347.4 Da LogP 0.65 TPSA 104.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO`
L58	4FW5 1.99 Å Open crystal	393.2 Da LogP 2.10 TPSA 98.7	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2…`
L59	4FW6 1.83 Å Open crystal	338.4 Da LogP 1.07 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O`
L63	4FW7 1.70 Å Open crystal	314.3 Da LogP 1.34 TPSA 98.7	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccccc2)O`
MPB	7CIA 1.92 Å Open crystal	152.1 Da LogP 1.18 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)O`

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
24G	4OZE	O67648	791.7 Da LogP -0.60 TPSA 329.1	3 viol.	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@…`
2CW	4MQY	P0A725	389.4 Da LogP 1.83 TPSA 121.8	✓ Ro5	✓ Clean	`CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc…`
3BW	4U3B	O67648	393.9 Da LogP 4.53 TPSA 67.8	✓ Ro5	✓ Clean	`c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO`
3BX	4U3D	O67648	450.5 Da LogP 2.60 TPSA 80.3	✓ Ro5	✓ Clean	`c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=…`
5EP	5DRP	O67648	389.5 Da LogP 2.32 TPSA 104.5	✓ Ro5	✓ Clean	`CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2…`
81V	5U86	O67648	487.5 Da LogP 1.54 TPSA 111.1	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CC…`
A5U	6IH0	O67648	246.3 Da LogP 0.79 TPSA 90.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N`
AI7	2O3Z	O67648	236.3 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOc1cccc(c1)C(=O)O`
EU1	6C9C 2.00 Å Open crystal	Q02H34	538.0 Da LogP 2.64 TPSA 135.1	1 viol.	✓ Clean	`C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC…`
F64	6C9C 2.00 Å Open crystal	Q02H34	538.0 Da LogP 2.64 TPSA 135.1	1 viol.	✓ Clean	`C[C@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)…`
HAY	6DUI 1.55 Å Open crystal	B7UZI4	470.5 Da LogP 2.79 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(…`
J1M	6DUI 1.55 Å Open crystal	B7UZI4	470.5 Da LogP 2.79 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=…`
MYR	1P42	O67648	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
P76	3P76	O67648	421.5 Da LogP 2.23 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccc…`
PAM	1YH8	O67648	254.4 Da LogP 5.33 TPSA 37.3	1 viol.	✓ Clean	`CCCCCC\C=C/CCCCCCCC(=O)O`
PLM	2GO3	O67648	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
POP	2IES	O67648	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
TUX	1XXE	O67648	431.6 Da LogP 2.86 TPSA 125.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1…`
UKW	4MQY	P0A725	260.2 Da LogP 0.44 TPSA 95.8	✓ Ro5	✓ Clean	`CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O`
ZH2	5DRO	O67648	377.4 Da LogP 0.66 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)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
CHEMBL3939284	10.70	369.4 Da LogP 0.01 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2C…`
CHEMBL4464418	10.59	418.5 Da LogP 2.38 TPSA 113.0	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)O1)(C…`
CHEMBL3647134	10.52	391.4 Da LogP 2.32 TPSA 101.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=…`
CHEMBL3904237	10.47	386.5 Da LogP 3.08 TPSA 99.3	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)(C(=O)NO)S…`
CHEMBL3647135	10.23	381.4 Da LogP 2.44 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(O)cc2)cc1F)(C(=O)NO)S(C)(=O)=O`
CHEMBL4517452	10.20	380.4 Da LogP 1.08 TPSA 113.0	✓ Ro5	✓ Clean	`CC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)…`
CHEMBL4437188	10.19	406.5 Da LogP 1.47 TPSA 113.0	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(…`
CHEMBL3647088	10.17	381.9 Da LogP 3.25 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3917201	10.17	389.5 Da LogP 2.80 TPSA 100.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O…`
CHEMBL1956145	10.07	391.4 Da LogP 2.32 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(…`
CHEMBL4514246	10.00	382.4 Da LogP 1.74 TPSA 113.0	✓ Ro5	✓ Clean	`C/C=C/c1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=…`
CHEMBL3647071	9.92	392.4 Da LogP 2.50 TPSA 126.6	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)(C(=O)NO…`
CHEMBL4466622	9.92	476.6 Da LogP 2.30 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@@H](O)Cc1ccc(-c2ccc(N3C[C@H](C[C@](C)(C(=O)…`
CHEMBL4473969	9.92	419.5 Da LogP 1.77 TPSA 125.9	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cn2)C(=O)O1)(C…`
CHEMBL4529054	9.92	382.4 Da LogP 1.59 TPSA 113.0	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CN(c2ccc(C3CC3)cc2)C(=O)O1)(C(=O)…`
CHEMBL3647104	9.90	399.9 Da LogP 3.39 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)(C(=O)NO)S(C)(=…`
CHEMBL3647089	9.88	405.5 Da LogP 2.52 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(CCCO)cc2)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL1956131	9.87	372.4 Da LogP 2.47 TPSA 107.3	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)…`
CHEMBL3647138	9.86	405.5 Da LogP 2.50 TPSA 120.8	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…`
CHEMBL3647107	9.84	386.5 Da LogP 2.78 TPSA 107.3	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)ccc1…`
CHEMBL3647108	9.83	407.5 Da LogP 1.97 TPSA 112.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(OCCO)cc2)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL3647112	9.82	408.4 Da LogP 2.74 TPSA 107.3	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1)(C(=O)NO)S(…`
CHEMBL3647140	9.81	407.5 Da LogP 2.94 TPSA 100.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…`
CHEMBL4439209	9.77	384.5 Da LogP 1.66 TPSA 113.0	✓ Ro5	✓ Clean	`CCCc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)O…`
CHEMBL4471512	9.77	390.5 Da LogP 1.64 TPSA 105.1	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)…`
03I	9.76	490.6 Da LogP 2.70 TPSA 105.2	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O…`
CHEMBL3647106	9.75	389.5 Da LogP 2.80 TPSA 100.5	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…`
CHEMBL1956146	9.74	363.4 Da LogP 2.30 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)NO)S(C)(=…`
CHEMBL3647094	9.73	383.4 Da LogP 2.87 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647182	9.71	419.5 Da LogP 2.16 TPSA 120.8	✓ Ro5	✓ Clean	`CC(O)C(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=…`
CHEMBL3647127	9.70	405.5 Da LogP 1.77 TPSA 120.8	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)…`
CHEMBL4456426	9.70	368.5 Da LogP 1.83 TPSA 105.1	✓ Ro5	✓ Clean	`CCCc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=…`
CHEMBL4562023	9.70	478.6 Da LogP 1.86 TPSA 133.2	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1C[C@H](C#Cc2ccc(N3C[C@H](C[C@](C)…`
CHEMBL3647115	9.69	435.5 Da LogP 2.75 TPSA 112.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(OCCCCO)cc2)cc1)(C(=O)NO)S(C)(…`
CHEMBL4569495	9.68	421.3 Da LogP 1.47 TPSA 113.0	✓ Ro5	✓ Clean	`C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)…`
CHEMBL3647093	9.67	416.3 Da LogP 3.90 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cccc(Cl)c2Cl)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL3647113	9.63	390.4 Da LogP 2.61 TPSA 107.3	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(C#N)cc2F)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL3647125	9.63	383.4 Da LogP 2.87 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(F)cc2)c(F)c1)(C(=O)NO)S(C)(=O…`
CHEMBL1956148	9.62	405.5 Da LogP 1.77 TPSA 120.8	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)…`
CHEMBL3647100	9.62	375.5 Da LogP 3.21 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc1C`
CHEMBL3647122	9.62	386.5 Da LogP 2.78 TPSA 107.3	✓ Ro5	✓ Clean	`Cc1cc(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(C#N)…`
CHEMBL3950184	9.62	398.5 Da LogP 3.14 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2cnc3ccccc3c2)cc1)(C(=O)NO)S(C…`
CHEMBL3979146	9.62	378.5 Da LogP 2.00 TPSA 105.6	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2…`
CHEMBL3924968	9.61	390.5 Da LogP 2.19 TPSA 113.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O…`
CHEMBL3644543	9.59	365.4 Da LogP 2.73 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647102	9.57	386.5 Da LogP 2.78 TPSA 107.3	✓ Ro5	✓ Clean	`Cc1cc(C#N)ccc1-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)…`
CHEMBL3978300	9.57	402.5 Da LogP 1.84 TPSA 112.6	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)…`
CHEMBL3935743	9.56	433.5 Da LogP 2.55 TPSA 120.8	✓ Ro5	✓ Clean	`CC(C)(O)C(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C…`
CHEMBL3647076	9.54	365.5 Da LogP 3.28 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647092	9.53	386.5 Da LogP 3.08 TPSA 99.3	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc3[nH]ccc3c2)cc1)(C(=O)NO)S(C)(…`
CHEMBL3647123	9.53	432.5 Da LogP 2.43 TPSA 95.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)(C(=O)NO)S(C…`
CHEMBL4444870	9.52	366.4 Da LogP 1.91 TPSA 105.1	✓ Ro5	✓ Clean	`C/C=C/c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=…`
CHEMBL3639460	9.51	381.4 Da LogP 2.44 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(O)cc2)c(F)c1)(C(=O)NO)S(C)(=O…`
CHEMBL3647073	9.51	283.4 Da LogP 3.82 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO`
CHEMBL3647074	9.49	444.5 Da LogP 2.74 TPSA 129.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(-c3cc(CO)no3)cc2)cc1)(C(=O)NO…`
CHEMBL3647178	9.49	369.5 Da LogP 2.45 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(C2=CCSCC2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647192	9.49	399.4 Da LogP 3.00 TPSA 92.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647085	9.48	391.5 Da LogP 2.13 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(CCO)cc2)cc1)(C(=O)NO)S(C)(=O)…`
CHEMBL3647111	9.48	406.9 Da LogP 3.12 TPSA 107.3	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(C#N)c(Cl)c2)cc1)(C(=O)NO)S(C)…`
CHEMBL3647087	9.47	365.4 Da LogP 2.73 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cccc(F)c2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647116	9.47	381.4 Da LogP 2.44 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(O)c(F)c2)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL3647117	9.47	379.5 Da LogP 3.04 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(F)cc2)ccc1CCC(C)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647143	9.46	408.5 Da LogP 2.33 TPSA 113.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)c(…`
CHEMBL3647095	9.45	403.5 Da LogP 3.79 TPSA 83.5	✓ Ro5	✓ Clean	`CC(C)Cc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…`
CHEMBL3647101	9.44	381.9 Da LogP 3.25 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL2012204	9.43	382.4 Da LogP 3.16 TPSA 104.8	✓ Ro5	✓ Clean	`Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=…`
CHEMBL3961895	9.43	402.5 Da LogP 1.84 TPSA 112.6	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1)(C(=O)N…`
CHEMBL1956134	9.41	377.5 Da LogP 2.51 TPSA 92.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647109	9.41	421.5 Da LogP 2.36 TPSA 112.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(OCCCO)cc2)cc1)(C(=O)NO)S(C)(=…`
CHEMBL3647139	9.41	423.5 Da LogP 1.91 TPSA 120.8	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1F)(C(=O)NO)S(C…`
CHEMBL3647249	9.41	429.9 Da LogP 3.30 TPSA 92.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(OCc2ccc(Cl)cc2F)cc1)(C(=O)NO)S(C)(=O…`
CHEMBL2012200	9.40	367.4 Da LogP 2.59 TPSA 107.5	✓ Ro5	✓ Clean	`C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)…`
CHEMBL2012203	9.40	368.4 Da LogP 2.86 TPSA 104.8	✓ Ro5	✓ Clean	`C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)…`
CHEMBL4061199	9.40	463.6 Da LogP 2.14 TPSA 94.1	✓ Ro5	✓ Clean	`CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)…`
CHEMBL3647091	9.38	393.5 Da LogP 3.32 TPSA 83.5	✓ Ro5	✓ Clean	`CSc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1`
CHEMBL3647126	9.37	390.4 Da LogP 2.61 TPSA 107.3	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(C#N)cc2)cc1F)(C(=O)NO)S(C)(=O…`
CHEMBL3647176	9.36	351.5 Da LogP 2.89 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(C2=CCCCC2)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL4462003	9.36	364.4 Da LogP 1.25 TPSA 105.1	✓ Ro5	✓ Clean	`CC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)…`
CHEMBL3647098	9.35	375.5 Da LogP 3.21 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1C`
CHEMBL3647099	9.35	381.9 Da LogP 3.25 TPSA 83.5	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccccc2Cl)cc1)(C(=O)NO)S(C)(=O)=O`
CHEMBL3647154	9.33	416.5 Da LogP 3.28 TPSA 96.4	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=…`
CHEMBL3898761	9.33	488.7 Da LogP 3.85 TPSA 95.9	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)(C(=…`
CHEMBL260091	9.32	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…`
CHEMBL3647110	9.31	395.5 Da LogP 2.23 TPSA 103.7	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(CO)c(F)c2)cc1)(C(=O)NO)S(C)(=…`
CHEMBL3647167	9.29	396.4 Da LogP 2.14 TPSA 105.6	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2F)c…`
CHEMBL3925623	9.29	476.6 Da LogP 2.31 TPSA 105.2	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cc1)(C(=O…`
CHEMBL3987119	9.29	476.6 Da LogP 1.18 TPSA 133.2	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCC(=O)N3CC(O)C3)cc2)cc1)…`
CHEMBL2023517	9.28	434.8 Da LogP 2.15 TPSA 105.5	✓ Ro5	✓ Clean	`C[C@@](CCn1ccc(-c2ccc(Cl)c(F)c2F)cc1=O)(C(=O)NO…`
CHEMBL3647207	9.28	409.5 Da LogP 2.95 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1cccc(COc2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c…`
EUY	9.28	431.5 Da LogP 0.79 TPSA 136.2	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)…`
CHEMBL3647132	9.27	389.4 Da LogP 2.13 TPSA 122.4	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc3nonc3c2)cc1)(C(=O)NO)S(C)(=O)…`
CHEMBL3916698	9.27	504.6 Da LogP 1.96 TPSA 133.2	1 viol.	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCC(=O)N3CCC(O)CC3)cc2)cc…`

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
CHEMBL2420203	P0A725	10.62	469.5 Da LogP 1.89 TPSA 144.9	1 viol.	✓ Clean	`C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2…`
CHEMBL2420205	P0A725	10.62	444.5 Da LogP 0.30 TPSA 166.2	1 viol.	✓ Clean	`C[C@](O)(c1c[nH]nn1)[C@H](NC(=O)c1ccc(C#CC#Cc2c…`
CHEMBL1643369	P0A725	10.17	377.4 Da LogP 0.66 TPSA 124.7	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)c…`
CHEMBL261713	P0A725	10.16	420.5 Da LogP 3.39 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…`
CHEMBL1230182	P0A725	9.74	362.4 Da LogP 1.07 TPSA 98.7	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)…`
CHEMBL2377693	P0A725	9.70	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)c…`
CHEMBL1668460	P0A725	9.52	436.5 Da LogP 1.56 TPSA 105.1	✓ Ro5	✓ Clean	`CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc…`
CHEMBL2164511	B5ATN6	9.29	338.4 Da LogP 1.58 TPSA 109.5	✓ Ro5	✓ Clean	`C[C@@](CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=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
ZINC106400342	1.000	250.3 Da LogP 4.12 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOc1cccc(C(=O)O)c1`
ZINC113741596	1.000	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3…`
ZINC113741598	1.000	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…`
ZINC144488152	1.000	369.4 Da LogP 0.01 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2C…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC199441564	1.000	246.3 Da LogP 0.79 TPSA 90.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](N)C(C)(C)NC(=O)OC(C)(C)C`
ZINC2163669	1.000	278.4 Da LogP 4.90 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOc1cccc(C(=O)O)c1`
ZINC29049396	1.000	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…`
ZINC39194529	1.000	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2)cc1O`
ZINC49587233	1.000	246.3 Da LogP 0.79 TPSA 90.6	✓ Ro5	✓ Clean	`COC(=O)[C@@H](N)C(C)(C)NC(=O)OC(C)(C)C`
ZINC594749	1.000	420.5 Da LogP 3.39 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…`
ZINC64633397	1.000	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC96910093	1.000	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)c…`
ZINC11798718	0.968	208.3 Da LogP 2.95 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOc1cccc(C(=O)O)c1`
ZINC1531062	0.917	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCC(=O)O`
ZINC2504617	0.917	240.4 Da LogP 4.94 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCCC(=O)O`
ZINC32786138	0.917	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCC(=O)O`
ZINC4529321	0.917	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)O`
ZINC5260769	0.917	240.4 Da LogP 4.94 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCCC(=O)O`
ZINC2048532660	0.875	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)cc2)cc1O`
ZINC1405399	0.870	228.2 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC146669761	0.833	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1O`
ZINC38524069	0.813	206.7 Da LogP 2.78 TPSA 17.8	✓ Ro5	✓ Clean	`Clc1ccc(CCn2ccnc2)cc1`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2149524	0.800	220.3 Da LogP 3.85 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCCOc1cccc(C(C)=O)c1`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC31439572	0.778	224.3 Da LogP 4.32 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\CCCC(=O)O`
ZINC19806337	0.771	206.3 Da LogP 3.46 TPSA 26.3	✓ Ro5	✓ Clean	`CCCCCOc1cccc(C(C)=O)c1`

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.