Protein profile

KP13_02292

Protease 3

Genome: KpKP13

Gene: ptrA AHE42863.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXU7

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Amino acids 961

Annotations 5

Features 31

PDB binders 16

Druggability 0.797

Overview

Basic information about this protein and its source genome.

Accession: KP13_02292
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ptrA AHE42863.1
Status: annotated
Amino acids: 961
Structure source: AlphaFold + ColabFold

3.4.24.55

GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in 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:0046872 Binding to a metal ion. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.981
Human E-value: 4.83e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 93.74

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 0.797

Structure A0A0H3GXU7

Pocket Pocket 2

P2Rank 0.688

Structure A0A0H3GXU7

Pocket Pocket 1

ColabFold model

FPocket 0.204 · Pocket 6

P2Rank 0.868 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 4744 genomes with a hit

Normalized 0.021

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)

3.4.24.55

Gene Ontology (GO)

GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in 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:0046872 Binding to a metal ion.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
504	729	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
504	729	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
265	502	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
265	502	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
24	961	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
652	917	Gene3D	G3DSA:3.30.830.10	-
272	502	Gene3D	G3DSA:3.30.830.10	-
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	8	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	260	FunFam	G3DSA:3.30.830.10:FF:000012	Protease 3
504	885	Gene3D	G3DSA:3.30.830.10	-
54	191	Pfam	PF00675	Insulinase (Peptidase family M16)
54	191	InterPro	IPR011765	Peptidase M16, N-terminal
737	957	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
737	957	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
681	856	Pfam	PF05193	Peptidase M16 inactive domain
681	856	InterPro	IPR007863	Peptidase M16, C-terminal
215	392	Pfam	PF05193	Peptidase M16 inactive domain
215	392	InterPro	IPR007863	Peptidase M16, C-terminal
33	262	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
33	262	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
75	98	ProSitePatterns	PS00143	Insulinase family, zinc-binding region signature.
75	98	InterPro	IPR001431	Peptidase M16, zinc-binding site
9	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
400	673	Pfam	PF16187	Middle or third domain of peptidase_M16
400	673	InterPro	IPR032632	Peptidase M16, middle/third domain
24	271	Gene3D	G3DSA:3.30.830.10	-
31	912	PANTHER	PTHR43690	NARDILYSIN

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_A0A0H3GXU7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02292	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				0.797
70				0.505
13				0.346
3				0.278

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	5.22	0.242
2	4.44	0.188
3	4.14	0.168
4	3.32	0.117
5	3.05	0.101

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
6				0.204

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	8.97	0.48
2	8.73	0.467
3	6.92	0.357
4	4.47	0.19
5	4.38	0.183

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.

78 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
1EF	4IFH	P14735	443.5 Da LogP 3.35 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c…`
2H7	4NXO	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O…`
2PJ	4PES	P14735	398.5 Da LogP 5.36 TPSA 51.2	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc…`
2Q6	4PF9	P14735	734.0 Da LogP 7.55 TPSA 135.9	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCC…`
2QW	4PF7	P14735	424.4 Da LogP 2.89 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[…`
2QX	4PFC	P14735	735.9 Da LogP 7.85 TPSA 126.6	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCC…`
33K	4QIA	P14735	360.4 Da LogP 0.11 TPSA 135.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C…`
3M9	4RE9	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3)CNC(=O…`
I41	4DTT	P14735	374.4 Da LogP 0.20 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)…`
J18	6BYZ	P14735	558.7 Da LogP 5.60 TPSA 60.9	2 viol.	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
J22	6EDS	P14735	494.7 Da LogP 3.32 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
MGH	4GSF	P14735	416.4 Da LogP 0.16 TPSA 141.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O…`
MGJ	4GS8	P14735	401.5 Da LogP 0.20 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc…`
MGK	4DWK	P14735	402.5 Da LogP 0.63 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc…`
MGW	4GSC	P14735	388.4 Da LogP 0.24 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc…`
QIX	3E4A	P14735	542.6 Da LogP -1.64 TPSA 241.6	2 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(…`

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
CHEMBL2324220	P14735	8.77	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2cc…`
CHEMBL2324201	P14735	7.59	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL2324204	P14735	7.30	701.8 Da LogP 0.52 TPSA 277.6	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12…`
CHEMBL4527561	P14735	7.25	449.5 Da LogP 2.38 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(C[C@@H](Cc1ccc2ccccc2c1)N1C=C(CNC(=O)c2ccc(…`
CHEMBL2324209	P14735	7.13	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccc…`
CHEMBL2324219	P14735	7.11	742.8 Da LogP 1.79 TPSA 268.7	2 viol.	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2c…`
CHEMBL2324205	P14735	7.07	678.7 Da LogP -0.25 TPSA 282.1	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=…`
CHEMBL2324203	P14735	7.06	469.5 Da LogP 1.37 TPSA 166.6	1 viol.	✓ Clean	`C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)N…`
CHEMBL2324202	P14735	6.99	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL4216209	Q9JHR7	6.52	1598.9 Da LogP -3.40 TPSA 619.9	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)…`
CHEMBL2324213	P14735	6.30	630.7 Da LogP 0.31 TPSA 248.5	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL3235415	P14735	6.22	373.4 Da LogP -0.23 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1cc…`

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
ZINC2382315551	1.000	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`O=C(C[C@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)…`
ZINC38342449	0.768	301.3 Da LogP 1.24 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1`
ZINC38342450	0.768	301.3 Da LogP 1.24 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1`
ZINC19401943	0.729	273.3 Da LogP 0.76 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC89830662	0.686	287.3 Da LogP 1.15 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC95348736	0.686	287.3 Da LogP 1.15 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC378725777	0.648	303.3 Da LogP 0.74 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(COCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC2526269	0.644	303.3 Da LogP 1.42 TPSA 93.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1`
ZINC31672487	0.643	346.3 Da LogP 0.45 TPSA 133.4	✓ Ro5	✓ Clean	`O=C(CNC(=O)OCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC95890228	0.642	289.3 Da LogP 1.33 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1`
ZINC95890229	0.642	289.3 Da LogP 1.33 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1`
ZINC15722043	0.621	403.4 Da LogP -0.44 TPSA 162.5	✓ Ro5	✓ Clean	`O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](Cc1cnc[nH]…`
ZINC16467938	0.612	274.4 Da LogP 2.63 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C(=O)Nc1ccc(C)cc1)C1CCCC1`
ZINC16467939	0.612	274.4 Da LogP 2.63 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C(=O)Nc1ccc(C)cc1)C1CCCC1`
ZINC4533519	0.611	302.3 Da LogP 0.09 TPSA 121.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)O`
ZINC1640064	0.610	273.3 Da LogP 0.92 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1`
ZINC19014718	0.608	259.3 Da LogP 0.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1`
ZINC2040854	0.608	226.2 Da LogP -1.13 TPSA 121.1	✓ Ro5	✓ Clean	`NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC32239957	0.608	245.3 Da LogP 1.20 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC4533503	0.600	212.2 Da LogP -1.52 TPSA 121.1	✓ Ro5	✓ Clean	`NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC4533504	0.600	212.2 Da LogP -1.52 TPSA 121.1	✓ Ro5	✓ Clean	`NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC426518323	0.589	314.3 Da LogP 0.54 TPSA 98.3	✓ Ro5	✓ Clean	`O=C(CN1Cc2ccccc2C1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC81422263	0.587	330.4 Da LogP 1.34 TPSA 96.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNc1c(C)cccc1C`
ZINC391740058	0.586	341.3 Da LogP 1.78 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H](Cc1cnc[nH]1)C(=…`
ZINC34244975	0.585	374.4 Da LogP 0.92 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)OC…`
ZINC4552295	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn…`
ZINC4552296	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1…`
ZINC4552297	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1…`
ZINC4552298	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)…`
ZINC72283877	0.585	344.4 Da LogP 1.53 TPSA 87.3	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC)c1ccccc1`
ZINC16997581	0.583	273.3 Da LogP 0.92 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1ccccc1`
ZINC402729	0.583	259.3 Da LogP 1.28 TPSA 67.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC402730	0.583	259.3 Da LogP 1.28 TPSA 67.0	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC20249875	0.582	279.3 Da LogP 0.83 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccsc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC20249877	0.582	279.3 Da LogP 0.83 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccsc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC72274573	0.581	349.4 Da LogP 2.59 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1ccc(-c2ccccc2…`
ZINC72274574	0.581	349.4 Da LogP 2.59 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc(-c2ccccc2)…`
ZINC5976557	0.571	316.4 Da LogP 2.76 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O`
ZINC5976561	0.571	316.4 Da LogP 2.76 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](Cc1cnc2ccccc2c1)C(=O)O`
ZINC426405125	0.569	317.3 Da LogP 0.49 TPSA 113.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC35361487	0.566	255.2 Da LogP -1.81 TPSA 150.2	✓ Ro5	✓ Clean	`NC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC55364338	0.566	255.2 Da LogP -1.81 TPSA 150.2	✓ Ro5	✓ Clean	`NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC2290622	0.564	290.3 Da LogP 1.39 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1cnc[nH]1)NC(=S)Nc1ccccc1`
ZINC2290623	0.564	290.3 Da LogP 1.39 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1cnc[nH]1)NC(=S)Nc1ccccc1`
ZINC1601301483	0.560	342.4 Da LogP 1.25 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(CN(Cc1ccccc1)Cc1ccccc1)N[C@H](CO)C(=O)O`
ZINC911257307	0.560	342.4 Da LogP 1.25 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(CN(Cc1ccccc1)Cc1ccccc1)N[C@@H](CO)C(=O)O`
ZINC2325851845	0.559	331.4 Da LogP 1.21 TPSA 115.3	✓ Ro5	✓ Clean	`CC[C@](O)(CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccc…`
ZINC2325851846	0.559	331.4 Da LogP 1.21 TPSA 115.3	✓ Ro5	✓ Clean	`CC[C@@](O)(CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc…`
ZINC95976439	0.559	340.4 Da LogP 1.72 TPSA 99.9	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1c[nH]c2ccccc…`
ZINC5116907	0.558	292.3 Da LogP -1.19 TPSA 149.8	✓ Ro5	✓ Clean	`N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=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.