Protein profile

PA3831

leucyl aminopeptidase

Genome: NC_002516.2

Gene: pepA phpA PA3831 Structure source: AlphaFold UniProt O68822

Export view

Amino acids 495

Annotations 10

Features 29

PDB binders 3

Druggability 0.853

Overview

Basic information about this protein and its source genome.

Accession: PA3831
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pepA phpA PA3831
Status: annotated
Amino acids: 495
Structure source: AlphaFold

3.4.11.1 3.4.11.10

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004177 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain. GO:0030145 Binding to a manganese ion (Mn). 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:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0016070 The cellular chemical reactions and pathways involving RNA, ribonucleic acid, one of the two main type of nucleic acid, consisting of a long, unbranched macromolecule formed from ribonucleotides joined in 3',5'-phosphodiester linkage.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.278
Human E-value: 7.400000000000001e-26
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 0.853

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 8 GO

Enzyme Commission (EC)

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004177 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain.
GO:0030145 Binding to a manganese ion (Mn).
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:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0016070 The cellular chemical reactions and pathways involving RNA, ribonucleic acid, one of the two main type of nucleic acid, consisting of a long, unbranched macromolecule formed from ribonucleotides joined in 3',5'-phosphodiester linkage.
GO:0046872 Binding to a metal ion.
GO:0019538 The chemical reactions and pathways involving a protein. Includes protein modification.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
179	495	FunFam	G3DSA:3.40.630.10:FF:000004	Probable cytosol aminopeptidase
3	495	Hamap	MF_00181	Probable cytosol aminopeptidase [pepA].
3	495	InterPro	IPR023042	Peptidase M17, leucine aminopeptidase
30	493	PANTHER	PTHR11963	LEUCINE AMINOPEPTIDASE-RELATED
30	493	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
184	486	Pfam	PF00883	Cytosol aminopeptidase family, catalytic domain
184	486	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
346	353	ProSitePatterns	PS00631	Cytosol aminopeptidase signature.
346	353	InterPro	IPR000819	Peptidase M17, leucyl aminopeptidase, C-terminal
19	147	Pfam	PF02789	Cytosol aminopeptidase family, N-terminal domain
19	147	InterPro	IPR008283	Peptidase M17, leucyl aminopeptidase, N-terminal
1	177	Gene3D	G3DSA:3.40.220.10	Leucine Aminopeptidase, subunit E, domain 1
1	177	InterPro	IPR043472	Macro domain-like
15	490	CDD	cd00433	Peptidase_M17
15	490	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
177	493	SUPERFAMILY	SSF53187	Zn-dependent exopeptidases
178	495	Gene3D	G3DSA:3.40.630.10	Zn peptidases
320	341	PRINTS	PR00481	Cytosol aminopeptidase signature
320	341	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
342	362	PRINTS	PR00481	Cytosol aminopeptidase signature
342	362	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
261	278	PRINTS	PR00481	Cytosol aminopeptidase signature
261	278	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
370	385	PRINTS	PR00481	Cytosol aminopeptidase signature
370	385	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
283	304	PRINTS	PR00481	Cytosol aminopeptidase signature
283	304	InterPro	IPR011356	Peptidase M17, leucine aminopeptidase/peptidase B
1	182	SUPERFAMILY	SSF52949	Macro domain-like
1	182	InterPro	IPR043472	Macro domain-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...

Legend High Medium Low

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 PA3831	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
2				0.853
1				0.659

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.

102 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
AHY	2J9A	P00727	203.3 Da LogP 1.12 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H]([C@@H](C(=O)O)O)N`
BES	3H8G	O86436	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…`
ZED	2EWB	P00727	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2`

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
CHEMBL1090914	P28839	8.34	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)O`
2X0	P28839	8.30	215.2 Da LogP 1.08 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(O)O`
CHEMBL2103847	P28838	8.30	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1…`
CHEMBL289824	P28839	8.11	199.2 Da LogP 1.37 TPSA 63.3	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)[PH](=O)O`
CHEMBL3355104	P28839	7.70	391.4 Da LogP 2.61 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL28650	P28838	7.52	474.6 Da LogP -0.95 TPSA 208.1	1 viol.	✓ Clean	`CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](…`
CHEMBL4209822	P28839	7.52	338.4 Da LogP 0.46 TPSA 136.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O…`
CHEMBL3355106	P28839	7.41	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
37B	P28838	7.35	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=…`
CHEMBL3355105	P28839	7.30	362.4 Da LogP 2.51 TPSA 113.5	✓ Ro5	✓ Clean	`NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL88476	P28838	7.22	115.2 Da LogP 0.56 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)CC(N)C=O`
CHEMBL2153736	P28838	7.19	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O`
CHEMBL328319	P28838	7.19	279.3 Da LogP 2.33 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O`
CHEMBL327844	P28839	7.18	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL88808	P28838	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`
CHEMBL327182	P28838	7.13	327.4 Da LogP 2.92 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O`
CHEMBL3355110	P28839	7.13	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1`
CHEMBL284501	P28838	7.12	199.2 Da LogP 0.66 TPSA 69.4	✓ Ro5	✓ Clean	`COC(=O)/C=C\C(=O)[C@@H](N)CC(C)C`
CHEMBL4206158	P28839	7.00	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…`
CHEMBL3355111	P28839	6.97	391.4 Da LogP 1.97 TPSA 139.5	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1`
CHEMBL1689155	P28838	6.92	274.4 Da LogP 0.34 TPSA 112.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O`
CHEMBL3355109	P28839	6.86	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1`
CHEMBL3355103	P28839	6.80	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL79092	P28838	6.75	477.6 Da LogP -1.20 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)…`
CHEMBL3355108	P28839	6.71	390.4 Da LogP 2.58 TPSA 126.6	✓ Ro5	✓ Clean	`NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1`
CHEMBL1673064	P28839	6.68	221.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`NC(CCC1CCCCC1)P(=O)(O)O`
CHEMBL3355100	P28839	6.67	389.4 Da LogP 3.73 TPSA 100.6	✓ Ro5	✓ Clean	`Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1`
CHEMBL3355101	P28839	6.67	406.4 Da LogP 3.03 TPSA 143.8	✓ Ro5	✓ Clean	`NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc…`
2WW	P28839	6.66	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)P(=O)(O)O`
CHEMBL1093530	P28838	6.64	243.2 Da LogP 2.58 TPSA 72.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)Oc1ccccc1`
CHEMBL89318	P28838	6.64	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)O`
PLU	P28838	6.64	167.1 Da LogP 0.49 TPSA 83.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(O)O`
CHEMBL252204	P28838	6.57	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=…`
CHEMBL78505	P28838	6.54	633.8 Da LogP -2.19 TPSA 217.3	2 viol.	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@…`
CHEMBL311875	P28838	6.52	459.5 Da LogP -1.11 TPSA 159.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)…`
CHEMBL68979	P28838	6.48	438.5 Da LogP 2.38 TPSA 133.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)…`
CHEMBL88179	P28838	6.48	223.2 Da LogP 1.06 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)CC(N)P(=O)(O)CCC(=O)O`
CHEMBL1090913	P28838	6.38	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)O`
CHEMBL1093247	P28838	6.38	277.3 Da LogP 2.78 TPSA 72.6	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1`
PPH	P28838	6.38	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](N)P(=O)(O)O`
CHEMBL38475	P28838	6.33	209.2 Da LogP 1.81 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCCCC(N)P(=O)(O)O`
CHEMBL134319	P28838	6.30	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1`
CHEMBL309130	P28838	6.29	264.4 Da LogP 1.08 TPSA 75.3	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1`
CHEMBL305198	P28838	6.26	324.4 Da LogP 1.47 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL3355102	P28839	6.23	377.4 Da LogP 2.82 TPSA 120.9	✓ Ro5	✓ Clean	`NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O`
CHEMBL3143143	P28838	6.05	428.6 Da LogP 1.16 TPSA 133.6	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)…`
BEY	P28838	6.00	361.4 Da LogP 3.12 TPSA 100.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc…`
CHEMBL1204264	P28838	6.00	360.9 Da LogP 1.89 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…`
CHEMBL40508	P28838	6.00	181.2 Da LogP 1.03 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCCC(N)P(=O)(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
ZINC11616937	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=…`
ZINC11616938	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC11616939	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O…`
ZINC13914293	1.000	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1…`
ZINC169294128	1.000	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)c1ccccc1…`
ZINC27996533	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O…`
ZINC3780852	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O`
ZINC44699816	1.000	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…`
ZINC44699818	1.000	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)c1ccccc1…`
ZINC4930	1.000	325.5 Da LogP 2.40 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O)O`
ZINC95570449	1.000	406.5 Da LogP 1.86 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…`
ZINC11679141	0.712	429.6 Da LogP 4.04 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2…`
ZINC3775162	0.712	429.6 Da LogP 4.04 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2…`
ZINC538553	0.712	429.6 Da LogP 4.04 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)…`
ZINC82057323	0.712	429.6 Da LogP 4.04 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)…`
ZINC1560410237	0.696	405.5 Da LogP 2.40 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)C[C@H]([C](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1C…`
ZINC13522004	0.667	327.4 Da LogP 2.92 TPSA 100.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=…`
ZINC1656226	0.667	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`N[C@H](Cc1ccccc1)P(=O)(O)O`
ZINC3953934	0.667	201.2 Da LogP 0.69 TPSA 83.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccccc1)P(=O)(O)O`
ZINC2561108	0.657	331.4 Da LogP -0.55 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C…`
ZINC96373299	0.636	332.4 Da LogP -0.46 TPSA 118.5	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc…`
ZINC105729728	0.634	301.4 Da LogP 0.09 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N)C(C)C)C…`
ZINC2572102	0.634	301.4 Da LogP 0.09 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)…`
ZINC30836168	0.634	301.4 Da LogP 0.09 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C…`
ZINC30836174	0.634	301.4 Da LogP 0.09 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)N)C(C)C)…`
ZINC1584374	0.629	261.3 Da LogP 1.77 TPSA 83.6	✓ Ro5	✓ Clean	`N[C@H](CCSCc1ccccc1)P(=O)(O)O`
ZINC6575164	0.629	261.3 Da LogP 1.77 TPSA 83.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCc1ccccc1)P(=O)(O)O`
ZINC5462376	0.628	331.4 Da LogP -0.55 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](N)[C@@H](C)…`
ZINC5462384	0.628	331.4 Da LogP -0.55 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)[C@@H](C…`
ZINC5462395	0.628	331.4 Da LogP -0.55 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C…`
ZINC5462404	0.628	331.4 Da LogP -0.55 TPSA 141.8	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](…`
ZINC2556613	0.611	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC4762717	0.611	230.3 Da LogP 0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC4762720	0.611	230.3 Da LogP 0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC4762722	0.611	230.3 Da LogP 0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC4762725	0.611	230.3 Da LogP 0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC5519472	0.611	315.4 Da LogP 0.48 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)…`
ZINC5519475	0.611	315.4 Da LogP 0.48 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC(C)C)…`
ZINC5519479	0.611	315.4 Da LogP 0.48 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C…`
ZINC5519481	0.611	315.4 Da LogP 0.48 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC(C)C…`
ZINC2384781	0.609	294.4 Da LogP 0.88 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O`
ZINC27753830	0.605	229.3 Da LogP 0.84 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@@H](NC(N)=O)C(C)C`
ZINC27753840	0.605	229.3 Da LogP 0.84 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)[C@H](NC(N)=O)C(C)C`
ZINC426500071	0.600	306.4 Da LogP 1.48 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1`
ZINC534639423	0.600	306.4 Da LogP 1.48 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1`
ZINC2507924	0.595	260.3 Da LogP -0.21 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O`
ZINC1569727	0.593	202.3 Da LogP -0.05 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC2036092	0.586	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](O)C(=O)O`
ZINC2558058	0.586	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)C(=O)O`
ZINC95625998	0.586	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)C(=O)O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.