Protein profile

KP13_05217

Methionine aminopeptidase

Genome: KpKP13

Gene: AHE44624.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GPS3

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Amino acids 236

Annotations 6

Features 23

PDB binders 38

Druggability 0.315

Overview

Basic information about this protein and its source genome.

Accession: KP13_05217
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44624.1
Status: annotated
Amino acids: 236
Structure source: AlphaFold + ColabFold

3.4.11.18

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004239 Catalysis of the release of N-terminal initiator methionine from peptides. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.348
Human E-value: 1.3500000000000004e-59
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 56.71
DEG E-value: 4.61e-90
Localization: Cytoplasmic
ColabFold pLDDT: 97.88

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 0.315

Structure A0A0H3GPS3

Pocket Pocket 13

P2Rank 0.937

Structure A0A0H3GPS3

Pocket Pocket 1

ColabFold model

FPocket 0.606 · Pocket 1

P2Rank 0.936 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 191 / 4744 genomes with a hit

Normalized 0.04

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.4.11.18

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004239 Catalysis of the release of N-terminal initiator methionine from peptides.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
1	228	Hamap	MF_01974	Methionine aminopeptidase [map].
1	228	InterPro	IPR002467	Peptidase M24A, methionine aminopeptidase, subfamily 1
4	227	NCBIfam	TIGR00500	methionine aminopeptidase, type I
4	227	InterPro	IPR002467	Peptidase M24A, methionine aminopeptidase, subfamily 1
2	233	SUPERFAMILY	SSF55920	Creatinase/aminopeptidase
2	233	InterPro	IPR036005	Creatinase/aminopeptidase-like
1	227	CDD	cd01086	MetAP1
1	227	InterPro	IPR002467	Peptidase M24A, methionine aminopeptidase, subfamily 1
7	219	Pfam	PF00557	Metallopeptidase family M24
7	219	InterPro	IPR000994	Peptidase M24
3	228	PANTHER	PTHR43330	METHIONINE AMINOPEPTIDASE
170	182	PRINTS	PR00599	Methionine aminopeptidase-1 signature
170	182	InterPro	IPR001714	Peptidase M24, methionine aminopeptidase
46	59	PRINTS	PR00599	Methionine aminopeptidase-1 signature
46	59	InterPro	IPR001714	Peptidase M24, methionine aminopeptidase
139	151	PRINTS	PR00599	Methionine aminopeptidase-1 signature
139	151	InterPro	IPR001714	Peptidase M24, methionine aminopeptidase
69	85	PRINTS	PR00599	Methionine aminopeptidase-1 signature
69	85	InterPro	IPR001714	Peptidase M24, methionine aminopeptidase
145	163	ProSitePatterns	PS00680	Methionine aminopeptidase subfamily 1 signature.
145	163	InterPro	IPR002467	Peptidase M24A, methionine aminopeptidase, subfamily 1
1	235	Gene3D	G3DSA:3.90.230.10	Creatinase/methionine aminopeptidase superfamily
1	235	InterPro	IPR036005	Creatinase/aminopeptidase-like

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_A0A0H3GPS3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05217	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
13				0.315

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				25.89	0.909
2				2.12	0.049

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				0.606

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	25.23	0.905
2	5.04	0.23
3	2.28	0.057

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.

188 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
4L9	4Z7M	P0AE18	441.5 Da LogP 2.66 TPSA 78.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc…`
7NP	4PNC	C3TPN7	190.2 Da LogP 2.46 TPSA 26.3	✓ Ro5	✓ Clean	`C[C@H]1CCc2ccc(cc2C1=O)OC`
A05	2Q95	P0AE18	267.6 Da LogP 3.21 TPSA 93.6	✓ Ro5	✓ Clean	`c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O`
A18	2Q96	P0AE18	236.7 Da LogP 3.22 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl`
B23	2Q92	P0AE18	233.2 Da LogP 2.55 TPSA 93.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]`
CT0	2EVO	P0AE18	239.3 Da LogP 1.14 TPSA 71.1	✓ Ro5	✓ Clean	`c1csc(n1)NC(=O)C(=O)NC2CCCC2`
EYF	6LZB	P53582	297.3 Da LogP 2.21 TPSA 76.4	✓ Ro5	✓ Clean	`COc1cccc(c1)Cn2ccc3c2ncc(c3)C(=O)NO`
EYL	6LZC	P53582	267.3 Da LogP 2.20 TPSA 67.2	✓ Ro5	✓ Clean	`c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO`
MF3	1C22	P0AE18	203.2 Da LogP 1.04 TPSA 63.3	✓ Ro5	✓ Clean	`C(CSC(F)(F)F)[C@@H](C(=O)O)N`
MPH	1C23	P0AE18	185.2 Da LogP 0.20 TPSA 83.6	✓ Ro5	✓ Clean	`CSCC[C@H](N)P(=O)(O)O`
MPJ	1C24	P0AE18	169.2 Da LogP 0.49 TPSA 63.3	✓ Ro5	✓ Clean	`CSCC[C@H](N)[P@H](=O)O`
NLP	1C27	P0AE18	167.1 Da LogP 0.64 TPSA 83.6	✓ Ro5	✓ Clean	`CCCC[C@H](N)P(=O)(O)O`
OVA	2GZ5	P53582	298.4 Da LogP 1.36 TPSA 79.3	✓ Ro5	✓ Clean	`CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C…`
PVP	4IKR	P53582	333.8 Da LogP 1.61 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl`
Q02	4U6E	P53582	187.1 Da LogP 0.82 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](N)P(=O)(O)O`
Q03	4U71	P53582	193.2 Da LogP 1.03 TPSA 83.6	✓ Ro5	✓ Clean	`C1CCC(CC1)[C@H](N)P(=O)(O)O`
Q04	4U70	P53582	207.2 Da LogP 1.42 TPSA 83.6	✓ Ro5	✓ Clean	`C1CCC(CC1)C[C@H](N)P(=O)(O)O`
Q06	4U6C	P53582	207.2 Da LogP 1.42 TPSA 83.6	✓ Ro5	✓ Clean	`C1CCC(C1)CC[C@H](N)P(=O)(O)O`
Q07	4U69	P53582	181.2 Da LogP 0.89 TPSA 83.6	✓ Ro5	✓ Clean	`CCC[C@H](C)[C@H](N)P(=O)(O)O`
Q08	4U1B	P53582	209.2 Da LogP 1.67 TPSA 83.6	✓ Ro5	✓ Clean	`CCCC(CCC)[C@H](N)P(=O)(O)O`
QMS	2BB7	P0AE18	222.3 Da LogP 1.61 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc2c1nccc2`
SHX	4IKU	P53582	367.8 Da LogP 3.01 TPSA 93.8	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl`
TN4	5YR4	P53582	403.9 Da LogP 2.54 TPSA 97.4	✓ Ro5	✓ Clean	`CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@…`
U11	2GG0	P0AE18	391.3 Da LogP -0.14 TPSA 130.8	✓ Ro5	✓ Clean	`C[C@@H](C(=O)NCC(=O)OC)NC(=O)[C@H]([C@@H](c1ccc…`
U12	2GG2	P0AE18	268.2 Da LogP 3.36 TPSA 99.3	✓ Ro5	Alert	`c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F)F`
U13	2GG3	P0AE18	218.2 Da LogP 2.48 TPSA 99.3	✓ Ro5	Alert	`[H]/N=C/1\C(=C(N=N1)N)/N=N/c2ccc(cc2)F`
U14	2GG7	P0AE18	244.2 Da LogP 2.04 TPSA 136.6	✓ Ro5	Alert	`[H]/N=C\1/C(=C(N=N1)N)/N=N/c2cccc(c2)C(=O)O`
U15	2GG8	P0AE18	393.5 Da LogP 0.56 TPSA 130.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C…`
U16	2GG9	P0AE18	421.5 Da LogP 1.38 TPSA 130.8	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H]([…`
U17	2GGB	P0AE18	375.5 Da LogP -0.95 TPSA 151.0	✓ Ro5	✓ Clean	`CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C…`
U19	2GG5	P0AE18	268.2 Da LogP 3.36 TPSA 99.3	✓ Ro5	Alert	`[H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F)(F)F`
W29	3D27	P0AE18	220.3 Da LogP 3.39 TPSA 40.5	✓ Ro5	Alert	`CCc1ccsc1c2ccc(c(c2)O)O`
Y08	4FLJ	P53582	426.6 Da LogP 0.45 TPSA 119.3	✓ Ro5	✓ Clean	`CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC[C…`
Y10	4FLK	P53582	377.5 Da LogP 0.97 TPSA 99.0	✓ Ro5	✓ Clean	`CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1C…`
Y16	4FLI	P53582	318.4 Da LogP -1.71 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(…`
YE6	2P9A	P0AE18	236.7 Da LogP 2.20 TPSA 68.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl`
YE7	2P98	P0AE18	226.2 Da LogP 1.09 TPSA 72.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)ccn3c2nc(c3)C(=O)NN`
YZ6	4FLL	P53582	445.6 Da LogP 2.62 TPSA 112.2	✓ Ro5	✓ Clean	`CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC[…`

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
CHEMBL188263	P0AE18	8.00	308.4 Da LogP 2.84 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CN1CCCCC1`
CHEMBL188976	P0AE18	7.64	375.5 Da LogP 3.79 TPSA 73.3	✓ Ro5	✓ Clean	`COc1ccc(C(Cc2scnc2C(=O)Nc2nccs2)OC)cc1`
CHEMBL359683	P0AE18	7.62	322.4 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCCC1`
CHEMBL188845	P0AE18	7.60	294.4 Da LogP 2.45 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CN1CCCC1`
CHEMBL363943	P0AE18	7.55	325.5 Da LogP 3.46 TPSA 64.1	✓ Ro5	✓ Clean	`CCOC(Cc1scnc1C(=O)Nc1nccs1)C(C)C`
CHEMBL180070	P0AE18	7.54	374.4 Da LogP 3.01 TPSA 93.2	✓ Ro5	✓ Clean	`O=C(COCc1ccccc1)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL366071	P0AE18	7.48	373.5 Da LogP 3.18 TPSA 81.2	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1`
CHEMBL371393	P0AE18	7.48	379.9 Da LogP 4.44 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(Cl)cc1`
CHEMBL189688	P0AE18	7.47	363.4 Da LogP 3.92 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1F`
CHEMBL362123	P0AE18	7.46	375.5 Da LogP 3.79 TPSA 73.3	✓ Ro5	✓ Clean	`COc1ccccc1C(Cc1scnc1C(=O)Nc1nccs1)OC`
CHEMBL2392907	P53582	7.44	528.5 Da LogP 4.11 TPSA 95.1	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC…`
CHEMBL361480	P0AE18	7.44	345.4 Da LogP 3.78 TPSA 64.1	✓ Ro5	✓ Clean	`CO[C@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1`
CHEMBL363299	P0AE18	7.43	363.4 Da LogP 3.92 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(F)c1`
CHEMBL360955	P0AE18	7.40	308.4 Da LogP 2.59 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1`
CHEMBL188575	P0AE18	7.39	359.4 Da LogP 3.25 TPSA 81.2	✓ Ro5	✓ Clean	`O=C(OCCc1scnc1C(=O)Nc1nccs1)c1ccccc1`
CHEMBL178815	P0AE18	7.38	294.4 Da LogP 2.20 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1NC(=O)C1CC1`
CHEMBL365192	P0AE18	7.37	345.4 Da LogP 3.78 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1`
CHEMBL359851	P0AE18	7.36	308.4 Da LogP 2.61 TPSA 84.0	✓ Ro5	✓ Clean	`C=CC(C)C(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL188429	P0AE18	7.35	322.5 Da LogP 2.88 TPSA 58.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CCN1CCCCC1`
CHEMBL1329554	P53582	7.31	292.3 Da LogP 2.53 TPSA 51.1	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1`
CHEMBL2392906	P53582	7.31	512.0 Da LogP 3.59 TPSA 95.1	1 viol.	✓ Clean	`Cc1nc(-c2ccc(F)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2…`
CHEMBL190357	P0AE18	7.27	351.5 Da LogP 3.99 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)C1CCCCC1`
CHEMBL367801	P0AE18	7.27	294.4 Da LogP 2.37 TPSA 84.0	✓ Ro5	✓ Clean	`C=CCC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL188053	P0AE18	7.26	310.4 Da LogP 1.68 TPSA 67.4	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CN1CCOCC1`
CHEMBL441389	P0AE18	7.24	363.4 Da LogP 3.92 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1`
CHEMBL176607	P0AE18	7.22	326.4 Da LogP 3.20 TPSA 93.2	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL190342	P0AE18	7.21	331.4 Da LogP 3.59 TPSA 64.1	✓ Ro5	✓ Clean	`COC(c1ccccc1)c1scnc1C(=O)Nc1nccs1`
CHEMBL2392932	P53582	7.20	463.4 Da LogP 6.98 TPSA 50.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCc2ccccc2)c2ccccc2)…`
CHEMBL179543	P0AE18	7.19	315.4 Da LogP 3.64 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CCc1ccccc1`
CHEMBL186028	P0AE18	7.18	345.4 Da LogP 3.78 TPSA 64.1	✓ Ro5	✓ Clean	`CO[C@@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1`
CHEMBL360353	P0AE18	7.18	340.4 Da LogP 1.74 TPSA 110.3	✓ Ro5	✓ Clean	`CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL188195	P0AE18	7.16	297.4 Da LogP 2.82 TPSA 64.1	✓ Ro5	✓ Clean	`COC(C)(C)Cc1scnc1C(=O)Nc1nccs1`
CHEMBL2375615	P53582	7.14	410.5 Da LogP 4.68 TPSA 52.5	✓ Ro5	Alert	`CC(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)…`
CHEMBL178091	P0AE18	7.13	283.4 Da LogP 2.43 TPSA 64.1	✓ Ro5	✓ Clean	`COC(C)Cc1scnc1C(=O)Nc1nccs1`
CHEMBL179431	P0AE18	7.12	326.4 Da LogP 1.35 TPSA 110.3	✓ Ro5	✓ Clean	`CC(=O)OCC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL361155	P0AE18	7.12	348.4 Da LogP 3.24 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccccc1F`
CHEMBL197704	P0AE18	7.11	202.2 Da LogP 2.03 TPSA 54.5	✓ Ro5	✓ Clean	`c1c[nH]c2nc(-c3cscn3)nc-2c1`
CHEMBL2375622	P53582	7.09	394.5 Da LogP 4.44 TPSA 49.3	✓ Ro5	✓ Clean	`O=Cc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1`
CHEMBL361618	P0AE18	7.09	282.4 Da LogP 2.20 TPSA 84.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL361978	P0AE18	7.09	353.8 Da LogP 4.24 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1Cc1ccc(F)cc1Cl`
CHEMBL178736	P0AE18	7.06	312.3 Da LogP 1.27 TPSA 121.3	✓ Ro5	✓ Clean	`O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL179919	P0AE18	7.05	311.4 Da LogP 3.07 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)C(C)C`
CHEMBL190195	P0AE18	7.05	345.4 Da LogP 3.61 TPSA 64.1	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CCOCc1ccccc1`
CHEMBL361307	P0AE18	7.05	379.9 Da LogP 4.44 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1`
CHEMBL364821	P0AE18	7.05	325.5 Da LogP 3.46 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)CC(C)C`
CHEMBL426237	P0AE18	7.04	298.3 Da LogP 1.44 TPSA 93.2	✓ Ro5	✓ Clean	`COCC(=O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL2375609	P53582	7.03	479.6 Da LogP 3.69 TPSA 78.4	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3cccc…`
CHEMBL2375616	P53582	7.03	438.5 Da LogP 4.80 TPSA 58.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)C…`
CHEMBL2375620	P53582	7.03	382.5 Da LogP 4.33 TPSA 52.5	✓ Ro5	✓ Clean	`Oc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1`
CHEMBL2392914	P53582	7.03	506.4 Da LogP 6.06 TPSA 79.8	2 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2…`
CHEMBL365124	P0AE18	7.01	255.3 Da LogP 2.00 TPSA 64.1	✓ Ro5	✓ Clean	`COCc1scnc1C(=O)Nc1nccs1`
CHEMBL179174	P0AE18	7.00	267.4 Da LogP 3.05 TPSA 54.9	✓ Ro5	✓ Clean	`CC(C)Cc1scnc1C(=O)Nc1nccs1`
CHEMBL189619	P0AE18	7.00	325.5 Da LogP 3.60 TPSA 64.1	✓ Ro5	✓ Clean	`CCCCC(Cc1scnc1C(=O)Nc1nccs1)OC`
CHEMBL2375624	P53582	7.00	396.5 Da LogP 4.63 TPSA 41.5	✓ Ro5	Alert	`COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1`
FZ1	P53582	7.00	397.5 Da LogP 4.03 TPSA 54.4	✓ Ro5	Alert	`COc1ccc(cc1)N2CCN(CC2)c3c4ccccc4nc(n3)c5ccccn5`
CHEMBL371481	P0AE18	6.98	196.2 Da LogP 1.97 TPSA 54.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc3ccc[nH]c-3n2)nc1`
CHEMBL175540	P0AE18	6.96	211.3 Da LogP 1.85 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1cscn1`
CHEMBL178764	P0AE18	6.96	353.4 Da LogP 1.12 TPSA 96.5	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL179656	P0AE18	6.96	348.4 Da LogP 3.24 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1`
CHEMBL2375613	P53582	6.96	290.4 Da LogP 3.68 TPSA 41.9	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1`
CHEMBL2375621	P53582	6.96	411.5 Da LogP 4.53 TPSA 75.4	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc…`
CHEMBL2375612	P53582	6.92	365.4 Da LogP 4.83 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(NCCc3[nH]cc4ccccc34)c3ccccc3n2)nc1`
CHEMBL189127	P0AE18	6.89	403.5 Da LogP 3.15 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(COCc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1`
CHEMBL90048	P0AE18	6.89	288.3 Da LogP 2.30 TPSA 84.0	✓ Ro5	✓ Clean	`C=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1`
CHEMBL2392910	P53582	6.85	537.1 Da LogP 3.52 TPSA 98.3	1 viol.	✓ Clean	`Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CC…`
CHEMBL363875	P0AE18	6.85	351.5 Da LogP 3.13 TPSA 81.2	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1CCOC(=O)C1CCCC1`
CHEMBL369255	P0AE18	6.85	351.5 Da LogP 2.28 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL365566	P0AE18	6.82	269.4 Da LogP 2.04 TPSA 64.1	✓ Ro5	✓ Clean	`COCCc1scnc1C(=O)Nc1nccs1`
CHEMBL90049	P0AE18	6.82	302.4 Da LogP 2.70 TPSA 84.0	✓ Ro5	✓ Clean	`C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1`
CHEMBL178249	P0AE18	6.80	337.4 Da LogP 1.89 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL179175	P0AE18	6.80	267.4 Da LogP 3.19 TPSA 54.9	✓ Ro5	✓ Clean	`CCCCc1scnc1C(=O)Nc1nccs1`
CHEMBL2392915	P53582	6.80	520.5 Da LogP 6.45 TPSA 79.8	2 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc…`
CHEMBL2392933	P53582	6.80	477.4 Da LogP 7.37 TPSA 50.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCc2ccccc2)c2ccccc2…`
CHEMBL362937	P0AE18	6.80	449.5 Da LogP 3.28 TPSA 108.9	✓ Ro5	✓ Clean	`COc1cc(C(=O)OCCc2scnc2C(=O)Nc2nccs2)cc(OC)c1OC`
CHEMBL380979	P0AE18	6.79	240.2 Da LogP 2.53 TPSA 84.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1`
CHEMBL178225	P0AE18	6.77	301.4 Da LogP 3.44 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1Cc1ccccc1`
CHEMBL360016	P0AE18	6.77	335.5 Da LogP 4.78 TPSA 54.9	✓ Ro5	✓ Clean	`CC(C)=CCCC(C)Cc1scnc1C(=O)Nc1nccs1`
CHEMBL426802	P0AE18	6.77	379.9 Da LogP 4.44 TPSA 64.1	✓ Ro5	✓ Clean	`COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1Cl`
CHEMBL179759	P0AE18	6.75	225.3 Da LogP 2.16 TPSA 54.9	✓ Ro5	✓ Clean	`Cc1scnc1C(=O)Nc1nccs1`
CHEMBL180521	P0AE18	6.75	239.3 Da LogP 2.41 TPSA 54.9	✓ Ro5	✓ Clean	`CCc1scnc1C(=O)Nc1nccs1`
CHEMBL2375618	P53582	6.75	468.6 Da LogP 4.57 TPSA 67.8	✓ Ro5	Alert	`CCOC(=O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34…`
HM4	P0AE18	6.75	320.4 Da LogP 3.14 TPSA 93.2	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2`
CHEMBL3337749	P0AE18	6.72	223.1 Da LogP 2.74 TPSA 17.1	✓ Ro5	✓ Clean	`C=C1Cc2cc(Br)ccc2C1=O`
CHEMBL362868	P0AE18	6.72	270.3 Da LogP 1.94 TPSA 104.2	✓ Ro5	✓ Clean	`O=C(O)Nc1scnc1C(=O)Nc1nccs1`
CHEMBL367534	P0AE18	6.72	360.4 Da LogP 3.11 TPSA 93.2	✓ Ro5	✓ Clean	`COc1ccccc1C(=O)Nc1scnc1C(=O)Nc1nccs1`
HM2	P53582	6.72	324.8 Da LogP 4.16 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)c2ccccn2)NCCc3ccccc3)Cl`
1AY	P53582	6.70	506.5 Da LogP 6.92 TPSA 62.7	2 viol.	✓ Clean	`Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCC…`
CHEMBL2392934	P53582	6.70	491.5 Da LogP 7.76 TPSA 50.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCCc2ccccc2)c2ccccc…`
CHEMBL180426	P0AE18	6.68	287.4 Da LogP 3.52 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1nccs1)c1ncsc1-c1ccccc1`
CHEMBL2392918	P53582	6.66	464.4 Da LogP 6.10 TPSA 62.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCc2ccccc2)c2ccc…`
CHEMBL313629	P0AE18	6.66	302.4 Da LogP 2.70 TPSA 84.0	✓ Ro5	✓ Clean	`CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1`
CHEMBL443562	P0AE18	6.66	253.4 Da LogP 2.98 TPSA 54.9	✓ Ro5	✓ Clean	`CC(C)c1scnc1C(=O)Nc1nccs1`
CHEMBL3337748	P0AE18	6.64	178.6 Da LogP 2.64 TPSA 17.1	✓ Ro5	✓ Clean	`C=C1Cc2cc(Cl)ccc2C1=O`
CHEMBL201143	P0AE18	6.62	197.2 Da LogP 1.37 TPSA 67.3	✓ Ro5	✓ Clean	`c1ccc(-c2nc3ncc[nH]c-3n2)nc1`
CHEMBL328350	P0AE18	6.62	316.4 Da LogP 3.09 TPSA 84.0	✓ Ro5	✓ Clean	`CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1`
CHEMBL2375608	P53582	6.60	444.6 Da LogP 4.12 TPSA 66.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34…`
CHEMBL2392919	P53582	6.58	478.4 Da LogP 6.14 TPSA 62.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCc2ccccc2)c2cc…`
CHEMBL2392920	P53582	6.58	492.5 Da LogP 6.53 TPSA 62.7	1 viol.	✓ Clean	`Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCc2ccccc2)c2c…`
CHEMBL92374	P0AE18	6.58	276.3 Da LogP 2.14 TPSA 84.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1cccnc1C(=O)Nc1nccs1`
CHEMBL178352	P0AE18	6.57	364.8 Da LogP 3.76 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1`

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
ZINC155127	1.000	233.2 Da LogP 2.55 TPSA 93.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2[N+](=O)[O-])o1`
ZINC156746	1.000	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1`
ZINC20432400	1.000	289.4 Da LogP 4.29 TPSA 29.0	✓ Ro5	✓ Clean	`c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1`
ZINC20458540	1.000	408.8 Da LogP 4.44 TPSA 75.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl`
ZINC2437654	1.000	304.4 Da LogP 4.07 TPSA 41.9	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)nc1`
ZINC28564578	1.000	237.6 Da LogP 2.72 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(-c2ccccc2Cl)o1`
ZINC287668	1.000	222.3 Da LogP 1.61 TPSA 59.1	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc2cccnc12`
ZINC349812	1.000	256.2 Da LogP 3.66 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1`
ZINC3975718	1.000	498.6 Da LogP 0.57 TPSA 154.4	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CN…`
ZINC4657315	1.000	263.2 Da LogP 2.56 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1`
ZINC521854	1.000	292.3 Da LogP 2.53 TPSA 51.1	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1`
ZINC529784	1.000	290.4 Da LogP 3.68 TPSA 41.9	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1`
ZINC532702	1.000	326.4 Da LogP 4.35 TPSA 50.7	✓ Ro5	✓ Clean	`c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1`
ZINC73711	1.000	201.3 Da LogP 2.69 TPSA 41.6	✓ Ro5	✓ Clean	`c1ccc2[nH]c(-c3cscn3)nc2c1`
ZINC19912922	0.972	275.4 Da LogP 3.90 TPSA 29.0	✓ Ro5	✓ Clean	`c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)nc1`
ZINC531134	0.971	276.3 Da LogP 3.29 TPSA 41.9	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCCC3)c3ccccc3n2)nc1`
ZINC12691421	0.833	305.4 Da LogP 4.52 TPSA 30.7	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1`
ZINC4776835	0.810	263.2 Da LogP 2.56 TPSA 102.8	✓ Ro5	✓ Clean	`COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)O)o1`
ZINC2234510	0.795	367.5 Da LogP 4.02 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1`
ZINC5053046	0.792	296.4 Da LogP 1.38 TPSA 71.6	✓ Ro5	✓ Clean	`CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C…`
ZINC5053047	0.792	296.4 Da LogP 1.38 TPSA 71.6	✓ Ro5	✓ Clean	`CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C…`
ZINC5053048	0.792	296.4 Da LogP 1.38 TPSA 71.6	✓ Ro5	✓ Clean	`CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@…`
ZINC5053049	0.792	296.4 Da LogP 1.38 TPSA 71.6	✓ Ro5	✓ Clean	`CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@…`
ZINC40545038	0.791	262.2 Da LogP 1.96 TPSA 108.6	✓ Ro5	✓ Clean	`COc1ccc([N+](=O)[O-])cc1-c1ccc(C(N)=O)o1`
ZINC40545584	0.791	277.2 Da LogP 2.65 TPSA 91.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1`
ZINC89832466	0.786	305.4 Da LogP 4.40 TPSA 30.7	✓ Ro5	✓ Clean	`c1ccc(CCn2c(-c3cscn3)nc3ccccc32)cc1`
ZINC530416	0.780	312.4 Da LogP 4.30 TPSA 50.7	✓ Ro5	✓ Clean	`c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1`
ZINC226290192	0.778	272.1 Da LogP 3.37 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(NO)c1ccc(-c2cccc(Cl)c2Cl)o1`
ZINC253495220	0.767	323.8 Da LogP 4.94 TPSA 29.0	✓ Ro5	✓ Clean	`Clc1ccc2nc(-c3ccccn3)cc(N3CCCCC3)c2c1`
ZINC266884	0.765	257.1 Da LogP 3.95 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1`
ZINC19809797	0.762	291.4 Da LogP 3.13 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1`
ZINC19908879	0.762	304.4 Da LogP 3.05 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1`
ZINC101207562	0.761	316.4 Da LogP 4.08 TPSA 54.5	✓ Ro5	✓ Clean	`N#Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1`
ZINC20136247	0.757	232.2 Da LogP 1.95 TPSA 99.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1`
ZINC3852645	0.757	231.2 Da LogP 3.06 TPSA 73.3	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1`
ZINC5557457	0.756	305.4 Da LogP 2.44 TPSA 45.2	✓ Ro5	✓ Clean	`CN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1`
ZINC226290084	0.756	278.2 Da LogP 1.98 TPSA 114.8	✓ Ro5	✓ Clean	`COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NO)o1`
ZINC186736	0.750	276.3 Da LogP 2.57 TPSA 89.3	✓ Ro5	✓ Clean	`N[C@H](c1ccccc1)P(=O)(O)[C@H](N)c1ccccc1`
ZINC186739	0.750	276.3 Da LogP 2.57 TPSA 89.3	✓ Ro5	✓ Clean	`N[C@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1`
ZINC186743	0.750	276.3 Da LogP 2.57 TPSA 89.3	✓ Ro5	✓ Clean	`N[C@@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1`
ZINC52924015	0.750	254.2 Da LogP 4.17 TPSA 30.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1`
ZINC7038943	0.750	235.7 Da LogP 2.96 TPSA 42.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(-c2ccccc2Cl)o1`
ZINC3340081	0.745	396.5 Da LogP 4.63 TPSA 41.5	✓ Ro5	Alert	`COc1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1`
ZINC253495234	0.744	309.8 Da LogP 4.55 TPSA 29.0	✓ Ro5	✓ Clean	`Clc1ccc2nc(-c3ccccn3)cc(N3CCCC3)c2c1`
ZINC15417059	0.744	247.2 Da LogP 2.86 TPSA 93.6	✓ Ro5	✓ Clean	`Cc1c(-c2ccc(C(=O)O)o2)cccc1[N+](=O)[O-]`
ZINC20435946	0.743	256.1 Da LogP 3.35 TPSA 56.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1`
ZINC73640306	0.743	237.6 Da LogP 2.88 TPSA 76.5	✓ Ro5	✓ Clean	`Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1`
ZINC532075	0.738	304.4 Da LogP 3.93 TPSA 41.9	✓ Ro5	✓ Clean	`CC1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1`
ZINC226290163	0.737	251.7 Da LogP 3.03 TPSA 62.5	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1-c1ccc(C(=O)NO)o1`
ZINC78407076	0.733	278.3 Da LogP 2.50 TPSA 91.5	✓ Ro5	✓ Clean	`COc1ccc([N+](=O)[O-])cc1-c1ccc(C(N)=S)o1`

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.