Protein profile

KP13_03342

D-alanyl-D-alanine carboxypeptidase dacA

Genome: KpKP13

Gene: dacA AHE45721.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ17

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Amino acids 423

Annotations 11

Features 28

PDB binders 15

Druggability 0.822

Overview

Basic information about this protein and its source genome.

Accession: KP13_03342
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: dacA AHE45721.1
Status: annotated
Amino acids: 423
Structure source: AlphaFold + ColabFold

3.4.16.4

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine. GO:0004180 Catalysis of the hydrolysis of a single C-terminal amino acid residue from a polypeptide chain. GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 55.138
DEG E-value: 5.48e-155
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.19

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 0.822

Structure A0A0H3GQ17

Pocket Pocket 5

P2Rank 0.401

Structure A0A0H3GQ17

Pocket Pocket 1

ColabFold model

FPocket 0.382 · Pocket 26

P2Rank 0.427 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 152 / 4744 genomes with a hit

Normalized 0.032

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

3.4.16.4

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0009002 Catalysis of the reaction: (Ac)2-L-Lys-D-alanyl-D-alanine + H2O = (Ac)2-L-Lys-D-alanine + D-alanine.
GO:0004180 Catalysis of the hydrolysis of a single C-terminal amino acid residue from a polypeptide chain.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.
GO:0042803 Binding to an identical protein to form a homodimer.
GO:0071555 A process that results in the assembly, arrangement of constituent parts, or disassembly of the cell wall, the rigid or semi-rigid envelope lying outside the cell membrane of plant, fungal and most prokaryotic cells, maintaining their shape and protecting them from osmotic lysis.
GO:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
GO:0008360 Any process that modulates the surface configuration of a cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
58	292	Pfam	PF00768	D-alanyl-D-alanine carboxypeptidase
58	292	InterPro	IPR001967	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A, N-terminal
31	312	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
31	312	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
33	44	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	32	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
61	315	PANTHER	PTHR21581	D-ALANYL-D-ALANINE CARBOXYPEPTIDASE
49	311	FunFam	G3DSA:3.40.710.10:FF:000001	D-alanyl-D-alanine serine-type carboxypeptidase
312	405	SUPERFAMILY	SSF69189	Penicillin-binding protein associated domain
312	405	InterPro	IPR015956	Penicillin-binding protein, C-terminal domain superfamily
312	403	Pfam	PF07943	Penicillin-binding protein 5, C-terminal domain
312	403	InterPro	IPR012907	Peptidase S11, D-Ala-D-Ala carboxypeptidase A, C-terminal
312	403	SMART	SM00936	PBP5_C_2
45	49	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
312	402	Gene3D	G3DSA:2.60.410.10	-
312	402	InterPro	IPR037167	D-Ala-D-Ala carboxypeptidase, C-terminal domain superfamily
178	191	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
178	191	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
92	103	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
92	103	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
151	168	PRINTS	PR00725	D-Ala-D-Ala carboxypeptidase 1 (S11) family signature
151	168	InterPro	IPR018044	Peptidase S11, D-alanyl-D-alanine carboxypeptidase A
50	423	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
49	311	Gene3D	G3DSA:3.40.710.10	-
49	311	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
312	403	FunFam	G3DSA:2.60.410.10:FF:000001	D-alanyl-D-alanine carboxypeptidase dacA
1	49	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	49	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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_A0A0H3GQ17	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03342	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
5				0.822
15				0.511
14				0.392
16				0.336

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				2.63	0.076
2				1.12	0.008

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
26				0.382
12				0.272

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				2.21	0.054

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.

66 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
AI8	5TW4	A0A0H2WY27	607.7 Da LogP 1.24 TPSA 185.7	2 viol.	✓ Clean	`CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(…`
AIC	3ITA	P08506	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
BO9	1Z6F	P0AEB2	580.4 Da LogP 0.84 TPSA 212.6	2 viol.	✓ Clean	`B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(…`
CEW	3HUM	A0A0H2WY27	401.5 Da LogP -0.89 TPSA 155.1	✓ Ro5	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CSC…`
CXV	3MZD	P0AEB2	437.9 Da LogP 2.50 TPSA 121.5	✓ Ro5	✓ Clean	`Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@@H](C=O)[C@@H]3N…`
HJ2	3BEC	P0AEB2	389.4 Da LogP -0.45 TPSA 179.0	1 viol.	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCCC[C@@H]…`
HJ3	3BEB	P0AEB2	375.4 Da LogP -0.46 TPSA 158.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H…`
IM2	3MZF	P0AEB2	301.4 Da LogP -0.23 TPSA 122.5	✓ Ro5	✓ Clean	`[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O…`
MER	4PPR	O53380	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`
MXR	6NTZ	P0AEB2	385.5 Da LogP -0.35 TPSA 119.3	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(…`
NFF	5TY2	A0A0H2WY27	416.5 Da LogP 2.43 TPSA 104.7	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@H](…`
OK3	5J8X	P0AEB2	357.2 Da LogP 0.04 TPSA 142.1	✓ Ro5	✓ Clean	`[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3…`
RB6	5TX9	A0A0H2WY27	536.6 Da LogP -1.50 TPSA 212.2	3 viol.	✓ Clean	`C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H]…`
SIN	4K91	A0A0H2ZFH3	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
ZZ7	3HUN	A0A0H2WY27	367.4 Da LogP 0.15 TPSA 141.8	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H]…`

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
CHEMBL520642	A0A0H2WY27	—	534.6 Da LogP -1.44 TPSA 203.4	2 viol.	✓ Clean	`Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/…`

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
ZINC4262137	0.750	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O…`
ZINC4521274	0.750	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC4521276	0.705	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O`
ZINC4521277	0.705	366.4 Da LogP 2.67 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC4521932	0.705	380.4 Da LogP 3.06 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O…`
ZINC4534254	0.705	366.4 Da LogP 2.67 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC38991813	0.667	436.5 Da LogP 4.32 TPSA 103.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O…`
ZINC4764531	0.661	366.4 Da LogP 2.67 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O`
ZINC4764534	0.661	366.4 Da LogP 2.67 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O`
ZINC1560407504	0.660	348.4 Da LogP 0.16 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C](N)c3ccccc3)C(=O)N…`
ZINC15721768	0.657	451.5 Da LogP 2.27 TPSA 132.1	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)…`
ZINC34161714	0.656	379.5 Da LogP 2.46 TPSA 119.8	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)…`
ZINC36435051	0.656	394.5 Da LogP 3.15 TPSA 103.0	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C…`
ZINC36435052	0.656	394.5 Da LogP 3.15 TPSA 103.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(…`
ZINC4215810	0.655	351.4 Da LogP 0.22 TPSA 112.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(…`
ZINC1530218	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC1718678	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC2572643	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC3642681	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC3871699	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC3871700	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC3871701	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC3871702	0.654	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC2560694	0.645	352.4 Da LogP 2.28 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O`
ZINC2569785	0.645	352.4 Da LogP 2.28 TPSA 114.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O`
ZINC11616431	0.638	378.5 Da LogP 1.48 TPSA 95.9	✓ Ro5	✓ Clean	`CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(…`
ZINC4214205	0.638	378.5 Da LogP 1.48 TPSA 95.9	✓ Ro5	✓ Clean	`CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C(…`
ZINC4216730	0.638	378.5 Da LogP 1.48 TPSA 95.9	✓ Ro5	✓ Clean	`CC[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](C…`
ZINC4223192	0.638	378.5 Da LogP 1.48 TPSA 95.9	✓ Ro5	✓ Clean	`CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC…`
ZINC71757961	0.638	378.5 Da LogP 1.48 TPSA 95.9	✓ Ro5	✓ Clean	`CC[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(…`
ZINC255993610	0.634	471.9 Da LogP 2.52 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C(=O)O)[C@@…`
ZINC77292630	0.634	471.9 Da LogP 2.52 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C(=O)O)[C@…`
ZINC15449281	0.632	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3cccs3)…`
ZINC213081658	0.629	338.4 Da LogP 1.89 TPSA 114.0	✓ Ro5	✓ Clean	`COC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC4899869	0.629	338.4 Da LogP 1.89 TPSA 114.0	✓ Ro5	✓ Clean	`COC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O`
ZINC13438271	0.625	422.5 Da LogP 3.93 TPSA 103.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)…`
ZINC526056030	0.623	433.5 Da LogP 3.60 TPSA 97.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O…`
ZINC11616739	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccsc3…`
ZINC1530702	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccsc…`
ZINC2009531	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3…`
ZINC3831538	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C…`
ZINC3831539	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C…`
ZINC3831540	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)…`
ZINC3831541	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)…`
ZINC4097358	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccsc3…`
ZINC5765543	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccsc3…`
ZINC71756604	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3)…`
ZINC71756605	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3…`
ZINC71756607	0.621	384.4 Da LogP 0.55 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccsc…`
ZINC15415796	0.618	419.5 Da LogP 1.73 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C(=O)O)[C@H]1N[…`

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.