Protein profile

PA3083

aminopeptidase

Genome: NC_002516.2

Gene: PA3083 pepN Structure source: AlphaFold UniProt Q9HZC5

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Amino acids 885

Annotations 5

Features 39

PDB binders 69

Druggability 0.65

Overview

Basic information about this protein and its source genome.

Accession: PA3083
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3083 pepN
Status: annotated
Amino acids: 885
Structure source: AlphaFold

3.4.11.2

GO:0016285 Catalysis of the release of an N-terminal amino acid, preferentially alanine, from a wide range of peptides, amides and arylamides. GO:0008237 Catalysis of the hydrolysis of peptide bonds 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:0008270 Binding to a zinc ion (Zn). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.0
Human E-value: 8.09e-06
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 0.65

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.4.11.2

Gene Ontology (GO)

GO:0016285 Catalysis of the release of an N-terminal amino acid, preferentially alanine, from a wide range of peptides, amides and arylamides.
GO:0008237 Catalysis of the hydrolysis of peptide bonds 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:0008270 Binding to a zinc ion (Zn).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

39 records

Show feature table

Start	End	DB	Term	Name
319	331	InterPro	IPR001930	Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase
232	445	Pfam	PF01433	Peptidase family M1 domain
232	445	InterPro	IPR014782	Peptidase M1, membrane alanine aminopeptidase
209	457	SUPERFAMILY	SSF55486	Metalloproteases ("zincins"), catalytic domain
559	885	Pfam	PF17432	Domain of unknown function (DUF3458_C) ARM repeats
559	885	InterPro	IPR024601	Peptidase M1, alanyl aminopeptidase, C-terminal
286	449	FunFam	G3DSA:1.10.390.10:FF:000002	Aminopeptidase N
16	200	Gene3D	G3DSA:2.60.40.1730	tricorn interacting facor f3 domain
16	200	InterPro	IPR042097	Aminopeptidase N-like , N-terminal domain superfamliy
286	449	Gene3D	G3DSA:1.10.390.10	Neutral Protease Domain 2
286	449	InterPro	IPR027268	Peptidase M4/M1, CTD superfamily
556	885	Gene3D	G3DSA:1.25.50.10	-
556	885	InterPro	IPR037144	Peptidase M1, alanyl aminopeptidase, C-terminal domain superfamily
109	192	Pfam	PF17900	Peptidase M1 N-terminal domain
109	192	InterPro	IPR045357	Aminopeptidase N-like , N-terminal domain
16	200	FunFam	G3DSA:2.60.40.1730:FF:000005	Aminopeptidase N
450	555	FunFam	G3DSA:2.60.40.1840:FF:000001	Aminopeptidase N
2	885	PANTHER	PTHR46322	PUROMYCIN-SENSITIVE AMINOPEPTIDASE
2	885	InterPro	IPR012779	Peptidase M1, alanyl aminopeptidase
13	447	CDD	cd09600	M1_APN
13	884	NCBIfam	TIGR02414	aminopeptidase N
13	884	InterPro	IPR012779	Peptidase M1, alanyl aminopeptidase
4	199	SUPERFAMILY	SSF63737	Leukotriene A4 hydrolase N-terminal domain
4	199	InterPro	IPR042097	Aminopeptidase N-like , N-terminal domain superfamliy
202	285	FunFam	G3DSA:3.30.2010.30:FF:000002	Putative aminopeptidase N
182	197	PRINTS	PR00756	Membrane alanyl dipeptidase (M1) family signature
182	197	InterPro	IPR001930	Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase
319	331	PRINTS	PR00756	Membrane alanyl dipeptidase (M1) family signature
132	147	PRINTS	PR00756	Membrane alanyl dipeptidase (M1) family signature
132	147	InterPro	IPR001930	Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase
264	274	PRINTS	PR00756	Membrane alanyl dipeptidase (M1) family signature
264	274	InterPro	IPR001930	Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase
300	315	PRINTS	PR00756	Membrane alanyl dipeptidase (M1) family signature
300	315	InterPro	IPR001930	Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase
202	285	Gene3D	G3DSA:3.30.2010.30	-
450	554	Pfam	PF11940	Domain of unknown function (DUF3458) Ig-like fold
450	554	InterPro	IPR035414	Peptidase M1, alanyl aminopeptidase, Ig-like fold
450	555	Gene3D	G3DSA:2.60.40.1840	-
450	555	InterPro	IPR038438	Alanyl aminopeptidase, Ig-like 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

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3083	AlphaFold	—	—	full sequence	—	Viewing

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				0.65
3				0.425

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.

168 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
0A1	5YQ1	P04825	195.2 Da LogP 0.65 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(cc1)C[C@@H](C(=O)O)N`
19N	4K5L	O96935	224.2 Da LogP -0.90 TPSA 145.5	1 viol.	✓ Clean	`[H]/N=C(\N)/NCCCC[C@H](N)P(=O)(O)O`
1OS	4K5P	O96935	229.2 Da LogP 0.11 TPSA 133.4	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccc(cc1)[C@H](N)P(=O)(O)O)/N`
1OT	4K5O	O96935	253.2 Da LogP 1.01 TPSA 101.4	✓ Ro5	✓ Clean	`c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O`
1OU	4K5N	O96935	244.2 Da LogP 0.13 TPSA 145.5	1 viol.	✓ Clean	`[H]/N=C(/N)\Nc1ccc(cc1)[C@H](N)P(=O)(O)O`
1OV	4K5M	O96935	210.2 Da LogP -1.29 TPSA 145.5	1 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@H](N)P(=O)(O)O`
2WW	4PVB	Q9JYV4	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)P(=O)(O)O`
2X0	4PW4	Q9JYV4	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(O)O`
32Q	4QHP	Q9JYV4	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN…`
32R	4QHP	Q9JYV4	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@H](Cc2ccc(cc2)CN)…`
379	4QIR	Q9JYV4	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(…`
37B	4QME	Q9JYV4	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=…`
37E	4QPE	Q9JYV4	222.2 Da LogP 0.37 TPSA 95.6	✓ Ro5	✓ Clean	`C1CCC(CC1)NC[C@H](N)P(=O)(O)O`
3DZ	4QUO	Q9JYV4	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN…`
3FB	4XNB	P04825	179.2 Da LogP 1.03 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@@H](CC(=O)O)N`
4QP	4ZQT	O96935	299.3 Da LogP 2.66 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](CP(=O)([C@H](c1ccccc1)N)O)C(=O)O`
4S9	4ZW3	O96935	345.2 Da LogP 2.52 TPSA 87.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=O)NO`
4SA	4ZW5	O96935	342.4 Da LogP 3.42 TPSA 87.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2ccccc2)C(=O)NO`
4SY	4ZW6	O96935	346.4 Da LogP 2.16 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2)C)C(=O…`
4SZ	4ZW7	O96935	396.4 Da LogP 3.84 TPSA 87.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F…`
4T2	4ZW8	O96935	400.4 Da LogP 2.52 TPSA 146.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N…`
4TK	4ZX3	O96935	329.2 Da LogP 2.16 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO`
4TL	4ZX4	O96935	380.4 Da LogP 3.48 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F…`
4TM	4ZX5	O96935	332.4 Da LogP 3.12 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccsc2)C(=O)NO`
4U6	4ZX6	O96935	384.4 Da LogP 2.16 TPSA 137.0	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cccc(c2)/C(=N/O…`
5HR	5DYF	Q9JYV4	230.2 Da LogP 0.24 TPSA 95.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CNC[C@H](N)P(=O)(O)O`
7MF	5MFT	P04825	349.2 Da LogP 1.90 TPSA 68.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])(O)O)Br`
7MK	5MFR	P04825	194.3 Da LogP -0.53 TPSA 68.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC[C@@H](C(C2)(O)O)[NH3+]`
7ML	5MFS	P04825	270.4 Da LogP 1.13 TPSA 68.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+])(O)O`
89X	5XM7	O96935	412.5 Da LogP 2.26 TPSA 119.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)NO)NC(=O…`
8KO	5Y19	O96935	323.4 Da LogP -0.05 TPSA 124.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](Cc1cccc…`
8KR	5Y1R	O96935	279.3 Da LogP 2.04 TPSA 90.5	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)N[C@H](CC(C)C)C(=O)NO`
8L0	5Y1Q	O96935	313.8 Da LogP 2.06 TPSA 90.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1cccc(c1)Cl`
8LO	5Y1V	O96935	321.4 Da LogP 2.85 TPSA 90.5	✓ Ro5	✓ Clean	`CCc1cccc(c1NC(=O)N[C@H](CC(C)C)C(=O)NO)CC`
8N3	5Y3I	O96935	293.4 Da LogP 1.71 TPSA 90.5	✓ Ro5	✓ Clean	`Cc1cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO`
B1B	5Y1K	O96935	313.8 Da LogP 2.06 TPSA 90.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl`
B3K	4XNA	P04825	160.2 Da LogP -0.08 TPSA 89.3	✓ Ro5	✓ Clean	`C(CCN)C[C@@H](CC(=O)O)N`
B3P	6SBR	O96935	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
BAL	4XN9	P04825	89.1 Da LogP -0.58 TPSA 63.3	✓ Ro5	✓ Clean	`C(CN)C(=O)O`
BB2	4Q4E	P04825	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1C…`
BES	2DQM	P04825	308.4 Da LogP 0.53 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc…`
BTJ	3T8V	O96935	990.2 Da LogP 2.17 TPSA 279.6	3 viol.	✓ Clean	`CC(C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc…`
D50	3Q44	O96935	414.5 Da LogP 2.11 TPSA 121.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(c…`
D66	3Q43	O96935	338.4 Da LogP 0.54 TPSA 121.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(c…`
DAB	3KED	P04825	118.1 Da LogP -1.25 TPSA 89.3	✓ Ro5	✓ Clean	`C(CN)[C@@H](C(=O)O)N`
DPP	4XMT	P04825	104.1 Da LogP -1.64 TPSA 89.3	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)N`
E8C	5Y1H	O96935	315.3 Da LogP 1.68 TPSA 90.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F)F`
E8F	5Y1S	O96935	307.4 Da LogP 2.02 TPSA 90.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO`
E8G	5Y1T	O96935	307.4 Da LogP 2.02 TPSA 90.5	✓ Ro5	✓ Clean	`Cc1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO`
GMC	5YQ2	P04825	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…`
HT7	4XND	P04825	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)N`
J0Y	6EA1	O96935	424.3 Da LogP 3.33 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J1G	6EA2	O96935	392.4 Da LogP 3.62 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J1V	6EAA	O96935	406.4 Da LogP 4.01 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J2D	6EAB	O96935	408.4 Da LogP 2.86 TPSA 87.7	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J4P	6EE6	O96935	406.4 Da LogP 4.01 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J4S	6EE4	O96935	378.4 Da LogP 3.23 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J4V	6EE3	O96935	458.5 Da LogP 4.51 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
J6A	6EED	O96935	420.4 Da LogP 4.40 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)…`
L5E	6SBR	O96935	352.0 Da LogP 0.99 TPSA 68.1	✓ Ro5	✓ Clean	`c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br`
MLA	3KED	P04825	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	6SBQ	O96935	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PLU	4PU2	Q9JYV4	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(O)O`
PUY	5YO1	P04825	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…`
R5T	4R5T	O96935	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO`
R5V	4R5V	O96935	316.4 Da LogP 1.58 TPSA 96.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cccn2)C(=O)NO`
R5X	4R5X	O96935	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O…`
S23	2ZXG	P04825	418.4 Da LogP 2.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](N)[P@@](=O)(C[C@@H](Cc1ccccc1)C(=O)N[C@@…`
TOD	4X2U	O96935	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccc…`

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
CHEMBL3359693	O96935	9.15	316.4 Da LogP 1.58 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359688	O96935	9.10	332.4 Da LogP 1.94 TPSA 105.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359696	O96935	8.72	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1F`
CHEMBL3359697	O96935	8.40	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1`
CHEMBL147285	Q07075	8.37	507.5 Da LogP -1.63 TPSA 233.4	2 viol.	✓ Clean	`N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1cc…`
CHEMBL3359699	O96935	8.26	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1`
CHEMBL3359700	O96935	8.13	351.4 Da LogP 1.43 TPSA 122.3	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1`
CHEMBL347763	Q07075	8.03	557.6 Da LogP -1.83 TPSA 250.5	2 viol.	✓ Clean	`N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1cc…`
CHEMBL3359698	O96935	7.95	354.3 Da LogP 1.99 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1`
CHEMBL3359692	O96935	7.91	302.3 Da LogP 1.19 TPSA 96.3	✓ Ro5	✓ Clean	`CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359694	O96935	7.82	331.4 Da LogP 1.52 TPSA 108.3	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL3359695	O96935	7.64	336.4 Da LogP 1.85 TPSA 96.3	✓ Ro5	✓ Clean	`O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1`
CHEMBL151900	Q07075	7.57	507.5 Da LogP -1.63 TPSA 233.4	2 viol.	✓ Clean	`N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc…`
CHEMBL219611	O96935	7.39	312.4 Da LogP 1.98 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccccc1CNC(=O)C(Cc1ccccc1)C(=O)NO`
CHEMBL3359691	O96935	7.38	288.3 Da LogP 0.94 TPSA 96.3	✓ Ro5	✓ Clean	`CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL425291	O96935	7.35	356.4 Da LogP 3.26 TPSA 87.7	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1`
CHEMBL220996	O96935	7.34	340.4 Da LogP 2.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCCCCc1ccccc1`
CHEMBL219618	O96935	7.24	316.3 Da LogP 1.81 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(F)cc1`
CHEMBL88808	Q07075	7.17	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O`
CHEMBL3359689	O96935	7.13	268.7 Da LogP 0.80 TPSA 93.2	✓ Ro5	✓ Clean	`Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL357586	Q07075	7.13	557.6 Da LogP -1.83 TPSA 250.5	2 viol.	✓ Clean	`N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc…`
CHEMBL374479	O96935	7.04	314.4 Da LogP 2.62 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCc1cccc2ccccc12`
CHEMBL219612	O96935	6.97	348.4 Da LogP 2.82 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCc1cccc2ccccc12`
CHEMBL376198	O96935	6.96	290.4 Da LogP 2.13 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)N1CCCc2ccccc21`
CHEMBL3359690	O96935	6.95	274.3 Da LogP 0.55 TPSA 96.3	✓ Ro5	✓ Clean	`CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1`
CHEMBL113827	O96935	6.90	298.3 Da LogP 1.67 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1`
CHEMBL331784	O96935	6.90	326.4 Da LogP 2.10 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCCCc1ccccc1`
CHEMBL101147	Q07075	6.89	163.2 Da LogP 0.50 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](CS)CCCC(=O)O`
CHEMBL220389	O96935	6.89	424.9 Da LogP 4.11 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(Cl)c…`
CHEMBL4204736	Q07075	6.89	432.5 Da LogP 2.62 TPSA 129.7	✓ Ro5	✓ Clean	`CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(C…`
CHEMBL28124	Q07075	6.85	149.2 Da LogP 0.11 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](CS)CCC(=O)O`
CHEMBL1161304	Q07075	6.82	506.6 Da LogP -2.23 TPSA 239.2	2 viol.	✓ Clean	`NC(CCS(N)(=O)=O)C(S)C(=O)N[C@@H](Cc1ccc(O)cc1)C…`
CHEMBL220364	O96935	6.79	390.4 Da LogP 3.46 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccccc1`
CHEMBL374577	O96935	6.77	332.8 Da LogP 2.32 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1`
CHEMBL220989	O96935	6.69	366.5 Da LogP 2.83 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1`
CHEMBL376199	O96935	6.65	432.5 Da LogP 4.28 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1`
CHEMBL220435	O96935	6.60	324.4 Da LogP 1.94 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1`
CHEMBL102084	Q07075	6.55	207.3 Da LogP -0.19 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CS)CCC(C(=O)O)C(=O)O`
CHEMBL220941	O96935	6.39	332.4 Da LogP 2.64 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1`
CHEMBL220253	O96935	6.30	264.3 Da LogP 1.47 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCc1ccccc1`
CHEMBL220416	O96935	6.28	418.5 Da LogP 3.89 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCc1ccccc1`
CHEMBL116641	O96935	6.10	292.4 Da LogP 1.90 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCCCc1ccccc1`
CHEMBL283227	Q07075	6.08	211.3 Da LogP 1.18 TPSA 63.3	✓ Ro5	✓ Clean	`NC(CS)Cc1cccc(C(=O)O)c1`
CHEMBL103952	Q07075	6.06	163.2 Da LogP 0.35 TPSA 63.3	✓ Ro5	✓ Clean	`CC(C[C@H](N)CS)C(=O)O`
CHEMBL1689148	O96935	6.05	308.4 Da LogP 0.68 TPSA 112.6	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O…`
CHEMBL220010	O96935	6.05	278.4 Da LogP 1.51 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCCc1ccccc1`
CHEMBL220176	O96935	6.04	298.8 Da LogP 2.12 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)CC(C(=O)NO)C(=O)NCc1ccc(Cl)cc1`
CHEMBL102006	Q07075	6.01	163.2 Da LogP 0.50 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](CS)CCCC(=O)O`
CHEMBL220434	O96935	6.00	312.4 Da LogP 1.71 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(NO)C(Cc1ccccc1)C(=O)NCCc1ccccc1`

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
ZINC13521847	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](N)[C@@…`
ZINC2041350	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](N)[C@@…`
ZINC3870858	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@…`
ZINC3870859	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](N)[C…`
ZINC3870860	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@…`
ZINC3870861	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](N)[C…`
ZINC3871391	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H…`
ZINC3871392	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@…`
ZINC3871393	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@@…`
ZINC3875394	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@…`
ZINC3979014	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]…`
ZINC4090432	1.000	299.3 Da LogP 2.66 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O`
ZINC4240327	1.000	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12`
ZINC4521117	1.000	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC53147178	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H…`
ZINC53147179	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H]…`
ZINC58994963	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H]…`
ZINC59065899	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n…`
ZINC59817042	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC59817043	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3…`
ZINC59817045	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3c…`
ZINC61389312	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](…`
ZINC6437300	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@…`
ZINC71789712	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]…`
ZINC73333306	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC73333309	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](…`
ZINC73333313	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3c…`
ZINC73333316	1.000	471.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cn…`
ZINC7996740	1.000	385.5 Da LogP 1.20 TPSA 119.0	✓ Ro5	✓ Clean	`CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H…`
ZINC83315	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC83317	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC8579841	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@@…`
ZINC8579842	1.000	294.3 Da LogP -1.53 TPSA 122.6	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H…`
ZINC2402950	0.829	298.8 Da LogP 2.64 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O`
ZINC4830897	0.829	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…`
ZINC4830899	0.829	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…`
ZINC4830900	0.829	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n3…`
ZINC4830901	0.829	443.5 Da LogP -1.28 TPSA 183.7	1 viol.	✓ Clean	`COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n…`
ZINC1775953634	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](CO)O[C@@…`
ZINC205891530	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@…`
ZINC221530727	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@…`
ZINC221530830	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H]…`
ZINC222589180	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](CO)O[C@@…`
ZINC669678878	0.824	495.5 Da LogP -0.79 TPSA 160.9	1 viol.	✓ Clean	`C#CCOc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H…`
ZINC536752	0.816	264.3 Da LogP 2.62 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC34138198	0.809	295.3 Da LogP -1.50 TPSA 116.8	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@…`
ZINC3786448	0.809	295.3 Da LogP -1.50 TPSA 116.8	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@…`
ZINC4096103	0.809	295.3 Da LogP -1.50 TPSA 116.8	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@…`
ZINC5719585	0.809	295.3 Da LogP -1.50 TPSA 116.8	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H…`

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.