Protein profile

KP13_01899

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

Genome: KpKP13

Gene: lpxC AHE46340.1 Structure source: AlphaFold + ColabFold UniProt A6T4N9

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Amino acids 305

Annotations 2

Features 18

PDB binders 41

Druggability 0.902

Overview

Basic information about this protein and its source genome.

Accession: KP13_01899
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: lpxC AHE46340.1
Status: annotated
Amino acids: 305
Structure source: AlphaFold + ColabFold

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. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.066
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.55

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.902

Structure A6T4N9

Pocket Pocket 2

P2Rank 0.935

Structure A6T4N9

Pocket Pocket 1

ColabFold model

FPocket 0.455 · Pocket 9

P2Rank 0.941 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 273 / 4744 genomes with a hit

Normalized 0.058

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	128	Gene3D	G3DSA:3.30.230.20	lpxc deacetylase, domain 1
1	128	InterPro	IPR015870	UDP-3-O-acyl N-acetylglucosamine deacetylase, N-terminal
4	276	Pfam	PF03331	UDP-3-O-acyl N-acetylglycosamine deacetylase
4	276	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
1	128	FunFam	G3DSA:3.30.230.20:FF:000001	UDP-3-O-acyl-N-acetylglucosamine deacetylase
2	280	Hamap	MF_00388	UDP-3-O-acyl-N-acetylglucosamine deacetylase [lpxC].
2	280	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
129	305	Gene3D	G3DSA:3.30.1700.10	lpxc deacetylase, domain 2
129	305	InterPro	IPR011334	UDP-3-O-acyl N-acetylglucosamine deacetylase, C-terminal
2	301	NCBIfam	TIGR00325	UDP-3-O-acyl-N-acetylglucosamine deacetylase
2	301	InterPro	IPR004463	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
3	285	PANTHER	PTHR33694	UDP-3-O-ACYL-N-ACETYLGLUCOSAMINE DEACETYLASE 1, MITOCHONDRIAL-RELATED
3	285	InterPro	IPR004463	UDP-3-O-acyl N-acetylglucosamine deacetylase
129	305	FunFam	G3DSA:3.30.1700.10:FF:000001	UDP-3-O-acyl-N-acetylglucosamine deacetylase
134	278	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
134	278	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold

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_A6T4N9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01899	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
2				0.902

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	22.66	0.882
2	2.63	0.076
3	1.75	0.032
4	1.31	0.014

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
9				0.455

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	24.56	0.899
2	3.03	0.1
3	2.6	0.075
4	0.92	0.004
5	0.89	0.004

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.

191 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
03I	3U1Y	P47205	490.6 Da LogP 2.70 TPSA 105.2	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O…`
1JS	4J3D	P47205	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	P47205	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	P47205	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	P47205	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#…`
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…`
2SZ	4OKG	P47205	543.6 Da LogP 3.75 TPSA 99.4	1 viol.	✓ Clean	`CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5c…`
3P3	3P3E	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	3NZK	A1JJJ9	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CC…`
EU1	6C9C	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	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)…`
FXU	7CI4	P47205	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	P47205	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	P47205	264.8 Da LogP 3.22 TPSA 38.0	✓ Ro5	✓ Clean	`C[C@@H](c1nccn1CCCc2ccc(cc2)Cl)O`
FY9	7CI7	P47205	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	P47205	269.3 Da LogP 2.64 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H](c1nccn1Cc2cc(on2)c3ccccc3)O`
FYL	7CI9	P47205	412.4 Da LogP 0.43 TPSA 139.8	✓ Ro5	✓ Clean	`CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O`
FYR	7CIB	P47205	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(c(c2)O)C(=O)O`
FZ0	7CIC	P47205	234.2 Da LogP 1.48 TPSA 64.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)NC(=O)CN`
FZ3	7CID	P47205	220.7 Da LogP 3.17 TPSA 17.8	✓ Ro5	✓ Clean	`c1cc(ccc1CCCn2ccnc2)Cl`
FZ6	7CIE	P47205	264.2 Da LogP 0.84 TPSA 84.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CO)N`
HAY	6DUI	B7UZI4	470.5 Da LogP 2.79 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(…`
HUM	6E54	P47205	488.5 Da LogP 2.93 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(…`
J1M	6DUI	B7UZI4	470.5 Da LogP 2.79 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=…`
JBA	6MAE	P47205	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	P47205	488.5 Da LogP 2.93 TPSA 114.7	✓ Ro5	✓ Clean	`C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C…`
JWM	6MO4	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	152.1 Da LogP 1.18 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)O`
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`

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
CHEMBL3939284	P47205	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…`
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…`
CHEMBL4464418	P47205	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	P47205	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	P47205	10.47	386.5 Da LogP 3.08 TPSA 99.3	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)(C(=O)NO)S…`
CHEMBL107313	P0A725	10.28	308.3 Da LogP 1.31 TPSA 89.4	✓ Ro5	✓ Clean	`CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC`
CHEMBL3647135	P47205	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	P47205	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	P47205	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(…`
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…`
CHEMBL3647088	P47205	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	P47205	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…`
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…`
CHEMBL1956145	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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)…`
CHEMBL3647106	P47205	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…`
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)…`
CHEMBL1956146	P47205	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	P47205	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	P47205	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)=…`
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…`
CHEMBL3647127	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.62	398.5 Da LogP 3.14 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2cnc3ccccc3c2)cc1)(C(=O)NO)S(C…`
CHEMBL3979146	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.53	432.5 Da LogP 2.43 TPSA 95.9	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)(C(=O)NO)S(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…`
CHEMBL4071396	P0A725	9.52	463.6 Da LogP 2.14 TPSA 94.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccc(CN4CCOCC4)c…`
CHEMBL4444870	P47205	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	P47205	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	P47205	9.51	283.4 Da LogP 3.82 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO`
CHEMBL3647074	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.43	382.4 Da LogP 3.16 TPSA 104.8	✓ Ro5	✓ Clean	`Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=…`
CHEMBL3961895	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.40	368.4 Da LogP 2.86 TPSA 104.8	✓ Ro5	✓ Clean	`C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)…`
CHEMBL3647091	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.33	416.5 Da LogP 3.28 TPSA 96.4	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=…`
CHEMBL3898761	P47205	9.33	488.7 Da LogP 3.85 TPSA 95.9	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)(C(=…`
CHEMBL3647110	P47205	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)(=…`
CHEMBL260091	P0A725	9.30	437.5 Da LogP 0.90 TPSA 111.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…`
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`
CHEMBL3647167	P47205	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	P47205	9.29	476.6 Da LogP 2.31 TPSA 105.2	✓ Ro5	✓ Clean	`C[C@@](CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cc1)(C(=O…`
CHEMBL3987119	P47205	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	P47205	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	P47205	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	P47205	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	P47205	9.27	389.4 Da LogP 2.13 TPSA 122.4	✓ Ro5	✓ Clean	`CC(CCc1ccc(-c2ccc3nonc3c2)cc1)(C(=O)NO)S(C)(=O)…`
CHEMBL3916698	P47205	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…`

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
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)…`
ZINC2048528754	1.000	460.5 Da LogP 3.03 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@H]3[C@@H]4CN…`
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)…`
ZINC3821308	1.000	308.3 Da LogP 1.31 TPSA 89.4	✓ Ro5	✓ Clean	`CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC`
ZINC39194529	1.000	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2)cc1O`
ZINC594749	1.000	420.5 Da LogP 3.39 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…`
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…`
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`
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`
ZINC642881572	0.769	486.4 Da LogP 4.90 TPSA 172.6	1 viol.	✓ Clean	`O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(O)c3)cc(-c3cc…`
ZINC65349487	0.750	228.2 Da LogP 3.07 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1`
ZINC65350653	0.750	258.2 Da LogP 2.46 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1`
ZINC135919787	0.727	326.3 Da LogP 2.33 TPSA 86.7	✓ Ro5	Alert	`COC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)OC)cc2)cc1`
ZINC47206891	0.724	232.2 Da LogP 2.90 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(F)cc2)cc1O`
ZINC65350341	0.724	248.7 Da LogP 3.41 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1O`
ZINC8156616	0.723	419.5 Da LogP 4.06 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…`
ZINC8156617	0.723	419.5 Da LogP 4.06 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2cc…`
ZINC19439371	0.721	248.2 Da LogP 1.87 TPSA 64.4	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1`
ZINC1577073	0.714	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccc2)ccc1O`
ZINC1602105	0.704	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2)cc1C(=O)O`
ZINC199959566	0.704	427.4 Da LogP 1.29 TPSA 124.7	✓ Ro5	✓ Clean	`C[C@](O)(C(F)F)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N…`
ZINC2048532849	0.700	400.4 Da LogP 4.98 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)c3ccccc…`
ZINC25391705	0.700	320.4 Da LogP 2.34 TPSA 58.2	✓ Ro5	✓ Clean	`CCCNC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)cc1`
ZINC47216577	0.700	215.2 Da LogP 2.15 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccncc2)cc1O`
ZINC132343	0.696	270.3 Da LogP 2.93 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1`
ZINC5064717	0.696	298.3 Da LogP 2.49 TPSA 69.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C(=O)c2ccc(C(=O)OC)cc2)cc1`
ZINC13545127	0.690	302.4 Da LogP 2.99 TPSA 70.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1`
ZINC507388719	0.688	430.5 Da LogP 4.37 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c…`
ZINC641941916	0.688	430.5 Da LogP 4.37 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2…`
ZINC419605684	0.684	266.8 Da LogP 3.51 TPSA 17.8	✓ Ro5	✓ Clean	`Clc1ccc(CCSCCn2ccnc2)cc1`
ZINC70422953	0.674	228.3 Da LogP 3.64 TPSA 17.8	✓ Ro5	✓ Clean	`CC(C)c1nccn1CCCc1ccccc1`
ZINC584906746	0.674	352.4 Da LogP 1.32 TPSA 101.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)[C…`
ZINC850356	0.674	355.4 Da LogP 2.81 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1`
ZINC850357	0.674	355.4 Da LogP 2.81 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1`
ZINC24262352	0.673	444.6 Da LogP 4.05 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc…`
ZINC24262356	0.673	444.6 Da LogP 4.05 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2…`
ZINC34874283	0.667	249.7 Da LogP 2.72 TPSA 29.9	✓ Ro5	✓ Clean	`Clc1ccc(CNCCCn2ccnc2)cc1`
ZINC65354881	0.667	302.2 Da LogP 2.15 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(O)c2)c1`
ZINC91504286	0.658	254.3 Da LogP 3.53 TPSA 17.8	✓ Ro5	✓ Clean	`FC(F)(F)c1ccc(CCCn2ccnc2)cc1`
ZINC1621061	0.656	241.3 Da LogP 2.76 TPSA 40.5	✓ Ro5	✓ Clean	`CN(C)C(=O)c1ccc(-c2ccccc2)cc1O`
ZINC74938293	0.656	228.2 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccccc2)cc1O`
ZINC144699724	0.652	412.4 Da LogP 1.36 TPSA 114.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(…`
ZINC72315409	0.652	412.4 Da LogP 1.36 TPSA 114.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=…`
ZINC113769704	0.649	279.2 Da LogP 3.67 TPSA 17.8	✓ Ro5	✓ Clean	`Brc1ccc(CCCCn2ccnc2)cc1`
ZINC19014718	0.647	259.3 Da LogP 0.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1`
ZINC6637991	0.645	282.3 Da LogP 3.07 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1`
ZINC1651538	0.643	202.2 Da LogP 2.33 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2cc(O)ccc2c1`

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.