Protein profile

KP13_06138

Thiol:disulfide interchange protein dsbA

Genome: KpKP13

Gene: AHE47106.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLA9

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Amino acids 207

Annotations 4

Features 20

PDB binders 26

Druggability 0.38

Overview

Basic information about this protein and its source genome.

Accession: KP13_06138
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47106.1
Status: annotated
Amino acids: 207
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0015036 Catalysis of the reaction: substrate with reduced sulfide groups = substrate with oxidized disulfide bonds. GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

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 (%): 81.25
DEG E-value: 3.81e-130
Localization: Periplasmic
ColabFold pLDDT: 92.98

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 0.38

Structure A0A0H3GLA9

Pocket Pocket 6

P2Rank 0.134

Structure A0A0H3GLA9

Pocket Pocket 1

ColabFold model

FPocket 0.44 · Pocket 11

P2Rank 0.161 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 110 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0015036 Catalysis of the reaction: substrate with reduced sulfide groups = substrate with oxidized disulfide bonds.
GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
1	19	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	207	PANTHER	PTHR35891	THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA
17	207	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
16	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
24	202	CDD	cd03019	DsbA_DsbA
24	202	InterPro	IPR023205	Thiol:disulphide interchange protein DsbA/DsbL
41	59	ProSitePatterns	PS00194	Thioredoxin family active site.
41	59	InterPro	IPR017937	Thioredoxin, conserved site
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
40	196	Pfam	PF01323	DSBA-like thioredoxin domain
40	196	InterPro	IPR001853	DSBA-like thioredoxin domain
20	207	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21	205	SUPERFAMILY	SSF52833	Thioredoxin-like
21	205	InterPro	IPR036249	Thioredoxin-like superfamily
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
6	149	ProSiteProfiles	PS51352	Thioredoxin domain profile.
6	149	InterPro	IPR013766	Thioredoxin domain
1	207	PIRSF	PIRSF001488	Tdi_protein
1	207	InterPro	IPR023205	Thiol:disulphide interchange protein DsbA/DsbL

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_A0A0H3GLA9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_06138	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
6				0.38

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				3.98	0.158

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
11				0.44

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				4.51	0.193

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.

87 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
60L	6BR4	P0AEG4	203.3 Da LogP 3.13 TPSA 12.0	✓ Ro5	✓ Clean	`CNCc1cccc(c1)c2cccs2`
9AG	6BQX	P0AEG4	213.3 Da LogP 3.20 TPSA 21.3	✓ Ro5	✓ Clean	`CNCc1ccc(cc1)Oc2ccccc2`
D12	1TI1	P0AEG4	170.3 Da LogP 4.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC`
EG6	4WEY	A0A0H2UL03	374.3 Da LogP 2.31 TPSA 99.5	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O`
KFS	6WHD	P0AEG4	267.3 Da LogP 3.29 TPSA 70.3	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O`
LD9	6PMF	P0AEG4	267.3 Da LogP 3.80 TPSA 62.5	✓ Ro5	✓ Clean	`c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O`
MLI	4OCE	B4EZ68	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NH2	4TKY	P0AEG4	16.0 Da LogP -0.05 TPSA 33.5	✓ Ro5	✓ Clean	`[NH2]`
O6Y	6PBI	P0AEG4	336.4 Da LogP 3.06 TPSA 62.6	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3`
O7P	6PC9	P0AEG4	363.4 Da LogP 2.50 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C`
OAJ	6PD7	P0AEG4	380.4 Da LogP 2.51 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O`
OAV	6PDH	P0AEG4	388.5 Da LogP 3.95 TPSA 71.2	✓ Ro5	✓ Clean	`CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N`
ONY	6PLI	P0AEG4	390.4 Da LogP 3.59 TPSA 92.2	✓ Ro5	✓ Clean	`Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C`
OR4	6PML	P0AEG4	282.3 Da LogP 3.64 TPSA 59.7	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O`
OVG	6POH	P0AEG4	248.3 Da LogP 3.24 TPSA 59.7	✓ Ro5	✓ Clean	`CCCCOc1ccc2c(c1)occ2CC(=O)O`
OVJ	6POQ	P0AEG4	297.3 Da LogP 3.81 TPSA 71.7	✓ Ro5	✓ Clean	`COc1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O`
OVS	6POI	P0AEG4	268.3 Da LogP 3.85 TPSA 59.7	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc3c(c2)occ3CC(=O)O`
OZG	6PVY	P0AEG4	298.3 Da LogP 3.86 TPSA 68.9	✓ Ro5	✓ Clean	`COc1cccc(c1)Oc2ccc3c(c2)occ3CC(=O)O`
OZM	6PVZ	P0AEG4	266.3 Da LogP 3.65 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc(cc1)Cc2ccc3c(c2)occ3CC(=O)O`
P4C	3L9V	Q04815	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=O)O`
PE5	1U3A	P0AEG4	398.5 Da LogP 0.13 TPSA 94.1	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCOCCO`
PE8	3L9V	Q04815	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
SFQ	2NDO	P0AEG4	403.2 Da LogP 2.79 TPSA 83.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(cc2)I`
TCH	7LUI	P32557	515.7 Da LogP 2.37 TPSA 144.2	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
WEF	4WET	A0A0H2UL03	450.4 Da LogP 4.27 TPSA 99.5	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3c…`
WF4	4WF4	A0A0H2UL03	287.3 Da LogP 3.84 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=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
CHEMBL4846499	P0AEG4	—	296.3 Da LogP 3.43 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(C(=O)O)c3)ccc12`
CHEMBL4848780	P0AEG4	—	388.4 Da LogP 5.41 TPSA 68.9	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(OC)c4)oc3c2…`
CHEMBL4851994	P0AEG4	—	252.3 Da LogP 3.73 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2ccc(-c3ccccc3)cc12`
CHEMBL4852788	P0AEG4	—	277.3 Da LogP 3.60 TPSA 74.2	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1`
CHEMBL4854940	P0AEG4	—	320.3 Da LogP 4.75 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(C(F)(F)F)c3)ccc12`
CHEMBL4855609	P0AEG4	—	282.3 Da LogP 3.74 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3c(CC(=O)O)coc3c2)cc1`
CHEMBL4860222	P0AEG4	—	252.3 Da LogP 3.73 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3ccccc3)ccc12`
CHEMBL4868312	P0AEG4	—	268.3 Da LogP 3.43 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(O)Cc1coc2cc(-c3cccc(O)c3)ccc12`
CHEMBL4871128	P0AEG4	—	388.4 Da LogP 5.41 TPSA 68.9	1 viol.	✓ Clean	`COc1ccc(-c2oc3cc(-c4cccc(OC)c4)ccc3c2CC(=O)O)cc1`
CHEMBL4875684	P0AEG4	—	402.4 Da LogP 5.10 TPSA 97.0	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(C(=O)O)c4)o…`
CHEMBL4877192	P0AEG4	—	282.3 Da LogP 3.74 TPSA 59.7	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1`

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
ZINC121884	1.000	287.3 Da LogP 3.84 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O`
ZINC12370292	1.000	203.3 Da LogP 3.13 TPSA 12.0	✓ Ro5	✓ Clean	`CNCc1cccc(-c2cccs2)c1`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2576561	1.000	213.3 Da LogP 3.20 TPSA 21.3	✓ Ro5	✓ Clean	`CNCc1ccc(Oc2ccccc2)cc1`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4757062	1.000	403.2 Da LogP 2.79 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1NS(=O)(=O)c1ccc(I)cc1`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC161694	0.821	206.2 Da LogP 2.07 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccc2c(CC(=O)O)coc2c1`
ZINC118914627	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118915233	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H…`
ZINC118915234	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC118915235	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC13515755	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC14984492	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC1857687	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC1857777820	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1857777821	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…`
ZINC1888841	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1889002139	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC252584587	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534622	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534623	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253534624	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253558526	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC29552512	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC33650236	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC33650237	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC38324520	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC3914813	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC40164308	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC55161741	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC5822376	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC58475681	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC60292561	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC60292564	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC85345450	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC8551820	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC91297636	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC953115464	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC8325057	0.795	220.2 Da LogP 2.46 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(CC(=O)O)coc2c1`
ZINC118912563	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](…`
ZINC253534390	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H]…`
ZINC253534391	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H…`
ZINC253534393	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[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.