Protein profile

KP13_04365

hypothetical protein

Genome: KpKP13

Gene: AHE44903.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GWK1

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Amino acids 289

Annotations 2

Features 10

PDB binders 19

Druggability 0.754

Overview

Basic information about this protein and its source genome.

Accession: KP13_04365
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44903.1
Status: annotated
Amino acids: 289
Structure source: AlphaFold + ColabFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.74

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 0.754

Structure A0A0H3GWK1

Pocket Pocket 4

P2Rank 0.691

Structure A0A0H3GWK1

Pocket Pocket 1

ColabFold model

FPocket 0.303 · Pocket 1

P2Rank 0.789 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 5 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
47	247	SMART	SM00849	Lactamase_B_5a
47	247	InterPro	IPR001279	Metallo-beta-lactamase
1	280	Gene3D	G3DSA:3.60.15.10	-
1	280	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
38	255	CDD	cd16277	metallo-hydrolase-like_MBL-fold
47	238	Pfam	PF00753	Metallo-beta-lactamase superfamily
47	238	InterPro	IPR001279	Metallo-beta-lactamase
43	260	PANTHER	PTHR42978	QUORUM-QUENCHING LACTONASE YTNP-RELATED-RELATED
44	266	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
44	266	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-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_A0A0H3GWK1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04365	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
4				0.754
6				0.449
1				0.438

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	8.92	0.478
2	1.42	0.018
3	0.94	0.005

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				0.303
6				0.236

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				12.39	0.649

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.

106 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
3C7	5EVK	P52700	237.4 Da LogP 0.82 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O`
3P7	6U2Z	B2FTM1	406.3 Da LogP -0.34 TPSA 171.8	✓ Ro5	✓ Clean	`CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[…`
3R9	5EVB	P52700	237.4 Da LogP 0.82 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O`
60M	5HH5	P52700	217.1 Da LogP 0.46 TPSA 107.7	✓ Ro5	✓ Clean	`c1cc(nc(c1)C(=O)O)CP(=O)(O)O`
60N	5HH6	P52700	233.1 Da LogP -0.05 TPSA 128.0	✓ Ro5	✓ Clean	`c1cc(nc(c1)C(=O)O)[C@@H](O)P(=O)(O)O`
C6L	4ZO3	I7HB71	217.3 Da LogP 0.52 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CCO)C(=O)O`
HIW	6UAF	B2FTM1	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`[H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@…`
I38	2QDT	P52700	177.2 Da LogP -0.10 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)NC(=O)CCS`
L13	2HB9	P52700	206.3 Da LogP 1.63 TPSA 59.6	✓ Ro5	✓ Clean	`Cc1ccccc1C2=NNC(=S)N2N`
L3B	5DPX	P52700	189.2 Da LogP 2.49 TPSA 37.1	✓ Ro5	✓ Clean	`Cc1ccccc1C2=NC(=S)N=N2`
LMP	6UAH	B2FTM1	401.5 Da LogP -0.47 TPSA 139.5	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)…`
MCO	2FU8	P52700	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
MP2	2FU9	P52700	312.3 Da LogP 0.41 TPSA 104.7	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
MX1	2AIO	P52700	422.3 Da LogP -0.46 TPSA 192.0	✓ Ro5	✓ Clean	`CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O…`
PHN	2FU7	P52700	180.2 Da LogP 2.78 TPSA 25.8	✓ Ro5	✓ Clean	`c1cc2ccc3cccnc3c2nc1`
VC2	5EVD	P52700	265.4 Da LogP 1.60 TPSA 40.5	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C`
VI	2GFJ	P52700	308.3 Da LogP 2.94 TPSA 92.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O`
VII	2GFK	P52700	308.3 Da LogP 4.01 TPSA 87.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O`
X8Z	6U10	B2FTM1	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)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
CHEMBL215590	P52700	8.68	445.5 Da LogP 0.72 TPSA 158.8	1 viol.	✓ Clean	`NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O…`
CHEMBL217877	P52700	7.92	443.5 Da LogP 2.54 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL386173	P52700	7.92	431.5 Da LogP 1.01 TPSA 145.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)…`
CHEMBL3586478	P52700	7.75	347.5 Da LogP 1.87 TPSA 83.5	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL385145	P52700	7.58	430.5 Da LogP 0.41 TPSA 151.5	✓ Ro5	✓ Clean	`NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc…`
CHEMBL3586477	P52700	7.16	329.4 Da LogP 2.17 TPSA 83.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL25766	P52700	7.00	279.3 Da LogP -0.64 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O…`
CHEMBL385485	P52700	6.85	446.5 Da LogP 1.32 TPSA 153.0	1 viol.	✓ Clean	`O=C(O)c1cc(O)cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2cccc…`
CHEMBL385075	P52700	6.82	470.5 Da LogP 2.31 TPSA 154.4	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL387406	P52700	6.80	497.5 Da LogP 3.09 TPSA 151.8	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-…`
CHEMBL3585360	P52700	6.77	402.5 Da LogP 2.84 TPSA 99.3	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c…`
CHEMBL3586479	P52700	6.77	303.4 Da LogP 0.11 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1`
CHEMBL3586481	P52700	6.72	468.6 Da LogP 2.71 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1…`
CHEMBL214517	P52700	6.70	520.7 Da LogP 4.11 TPSA 104.7	1 viol.	✓ Clean	`Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)…`
CHEMBL215297	P52700	6.70	460.0 Da LogP 3.05 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL215784	P52700	6.64	443.6 Da LogP 2.65 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCc1ccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=…`
CHEMBL386485	P52700	6.58	437.9 Da LogP 1.67 TPSA 128.6	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cnc(O…`
CHEMBL3586474	P52700	6.55	273.3 Da LogP 0.75 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)CNC(=O)Cc1cccs1`
CHEMBL3586476	P52700	6.55	315.4 Da LogP 1.78 TPSA 83.5	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL214518	P52700	6.54	466.6 Da LogP 2.84 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(COc1cccc2ccccc12)NC(CCS)C(=O)N[C@H](Cc1cccc…`
CHEMBL387290	P52700	6.54	425.5 Da LogP 2.40 TPSA 111.3	✓ Ro5	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL24235	P52700	6.52	279.3 Da LogP -0.64 TPSA 91.8	✓ Ro5	✓ Clean	`CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)…`
CHEMBL214771	P52700	6.46	479.4 Da LogP 2.61 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Br)cc1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)…`
CHEMBL387243	P52700	6.41	502.5 Da LogP 1.71 TPSA 167.7	1 viol.	✓ Clean	`CC(=O)Nc1ccc(CC(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2…`
SDF	P52700	6.40	273.1 Da LogP 3.10 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S`
CHEMBL3586475	P52700	6.39	287.4 Da LogP 1.14 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O`
CHEMBL3586482	P52700	6.35	313.4 Da LogP 1.63 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1`
CHEMBL386339	P52700	6.28	410.6 Da LogP 2.33 TPSA 95.5	✓ Ro5	✓ Clean	`C[Si](C)(C)CCC(=O)NC(CCS)C(=O)N[C@H](Cc1ccccc1)…`
CHEMBL216052	P52700	6.27	430.5 Da LogP 2.24 TPSA 115.7	✓ Ro5	✓ Clean	`Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)…`
CHEMBL384344	P52700	6.24	441.5 Da LogP 2.10 TPSA 131.5	1 viol.	✓ Clean	`O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc…`
CHEMBL1173800	P52700	6.16	238.6 Da LogP 2.45 TPSA 57.5	✓ Ro5	✓ Clean	`O=P(O)(O)C(S)c1ccc(Cl)cc1`
CHEMBL213608	P52700	6.11	479.9 Da LogP 2.41 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(Cc1cc([N+](=O)[O-])ccc1Cl)NC(CCS)C(=O)N[C@H…`
CHEMBL214569	P52700	6.11	420.6 Da LogP 2.96 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(CCC1CCCCC1)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=…`
CHEMBL214330	P52700	6.06	429.5 Da LogP 2.26 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCc1ccc(C(=O)NC(CS)C(=O)N[C@H](Cc2ccccc2)C(=O…`
CHEMBL3586480	P52700	6.02	363.5 Da LogP 2.36 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1`
CHEMBL3234716	P52700	6.00	298.3 Da LogP 1.97 TPSA 109.6	✓ Ro5	✓ Clean	`COC(=O)c1c(O)ccc2nc3c(C(=O)O)cccc3nc12`
CHEMBL3234717	P52700	6.00	457.5 Da LogP 2.04 TPSA 144.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(SCC(NC(C)=O)C(=O)OC)cc2nc3c(C(=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
ZINC20226	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
ZINC345566	1.000	308.3 Da LogP 4.01 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)O`
ZINC34963090	1.000	217.1 Da LogP 0.46 TPSA 107.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(CP(=O)(O)O)n1`
ZINC35802	1.000	308.3 Da LogP 2.94 TPSA 92.4	✓ Ro5	✓ Clean	`O=C(O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O`
ZINC57000	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O`
ZINC57001	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O`
ZINC57002	1.000	217.3 Da LogP 0.63 TPSA 57.6	✓ Ro5	✓ Clean	`C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O`
ZINC2049389096	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@H]1C[C@@H](SCCNC=N)C(C…`
ZINC2049389097	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@H]1C[C@H](SCCNC=N)C(C(…`
ZINC2049389098	0.863	317.4 Da LogP -0.34 TPSA 143.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](C(=O)O)[C@@H]1C[C@@H](SCCNC=N)C(…`
ZINC715615	0.800	368.4 Da LogP 4.47 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O`
ZINC34069450	0.796	349.4 Da LogP 3.03 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(COc1cccc2ccccc12)N[C@H](Cc1ccccc1)C(=O)O`
ZINC1708115	0.786	356.4 Da LogP 1.72 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1`
ZINC2036598	0.786	356.4 Da LogP 1.72 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1`
ZINC2556706	0.786	296.3 Da LogP -0.53 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1`
ZINC3079639	0.767	323.3 Da LogP -0.64 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC585661718	0.767	294.3 Da LogP 0.89 TPSA 104.7	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1595635455	0.765	245.3 Da LogP 1.30 TPSA 86.6	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)CCCCCO)C(=O)O`
ZINC8312535	0.764	328.4 Da LogP 2.58 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC8312537	0.764	328.4 Da LogP 2.58 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC1576111	0.750	322.4 Da LogP 1.53 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1731769	0.750	338.3 Da LogP 0.35 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC22174432	0.750	273.4 Da LogP 1.61 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](NC(=O)Cc1cccs1)C(=O)O`
ZINC22174435	0.750	273.4 Da LogP 1.61 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)Cc1cccs1)C(=O)O`
ZINC2556695	0.750	322.4 Da LogP 1.53 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC4809446	0.750	255.3 Da LogP 1.30 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCc1ccccc1`
ZINC5497566	0.750	255.3 Da LogP 1.30 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CS)C(=O)O)OCc1ccccc1`
ZINC6575091	0.750	338.3 Da LogP 0.35 TPSA 142.0	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC11890790	0.739	239.3 Da LogP 1.37 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)Cc1cccs1`
ZINC11890795	0.739	239.3 Da LogP 1.37 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)Cc1cccs1`
ZINC28537991	0.735	357.5 Da LogP 4.12 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538229	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538236	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC28539035	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539044	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539067	0.735	273.3 Da LogP 1.78 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC43617576	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC85808238	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC1576010	0.733	308.3 Da LogP 1.28 TPSA 104.7	✓ Ro5	✓ Clean	`CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC2164050	0.733	308.3 Da LogP 1.28 TPSA 104.7	✓ Ro5	✓ Clean	`CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC1731768	0.717	337.3 Da LogP -0.25 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC3165923	0.717	372.4 Da LogP 1.43 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1`
ZINC3165925	0.717	372.4 Da LogP 1.43 TPSA 125.0	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1cccc…`
ZINC4536272	0.717	337.3 Da LogP -0.25 TPSA 147.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O`
ZINC4899588	0.717	413.4 Da LogP 0.84 TPSA 133.8	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1c…`
ZINC5023311	0.717	402.5 Da LogP 2.42 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1`
ZINC6575089	0.717	402.5 Da LogP 2.42 TPSA 104.7	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1`
ZINC6575232	0.717	413.4 Da LogP 0.84 TPSA 133.8	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1…`
ZINC38212936	0.711	231.3 Da LogP 0.72 TPSA 46.6	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS`
ZINC211896584	0.708	300.3 Da LogP 0.92 TPSA 112.7	✓ Ro5	✓ Clean	`NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1`

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.