Protein profile

KP13_01074

putative galactarate transporter

Genome: KpKP13

Gene: garP AHE42533.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXY3

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Amino acids 443

Annotations 6

Features 53

PDB binders 1

Druggability 0.91

Overview

Basic information about this protein and its source genome.

Accession: KP13_01074
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: garP AHE42533.1
Status: annotated
Amino acids: 443
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. 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:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0019752 The chemical reactions and pathways involving carboxylic acids, any organic acid containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.811
Human E-value: 1.63e-19
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 58.716
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.19

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 0.91

Structure A0A0H3GXY3

Pocket Pocket 7

P2Rank 0.948

Structure A0A0H3GXY3

Pocket Pocket 1

ColabFold model

FPocket 0.938 · Pocket 10

P2Rank 0.96 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 96 / 4744 genomes with a hit

Normalized 0.02

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
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:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0019752 The chemical reactions and pathways involving carboxylic acids, any organic acid containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

53 records

Show feature table

Start	End	DB	Term	Name
16	432	CDD	cd17319	MFS_ExuT_GudP_like
378	405	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	324	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
383	405	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
53	75	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
104	108	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
290	312	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	443	PIRSF	PIRSF002808	Hexose_phosphate_transp
9	443	InterPro	IPR000849	Sugar phosphate transporter
434	443	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
10	212	FunFam	G3DSA:1.20.1250.20:FF:000006	MFS transporter
348	370	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	32	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
289	313	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
240	443	FunFam	G3DSA:1.20.1250.20:FF:000010	Probable glucarate transporter
85	103	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
131	150	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
90	112	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	275	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	433	NCBIfam	TIGR00893	D-galactonate transporter
350	371	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	277	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	32	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	199	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
109	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	442	SUPERFAMILY	SSF103473	MFS general substrate transporter
5	442	InterPro	IPR036259	MFS transporter superfamily
74	84	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
411	433	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
151	173	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	437	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
19	437	InterPro	IPR020846	Major facilitator superfamily domain
200	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
345	349	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
415	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
406	410	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
177	199	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
151	173	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
278	288	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
239	443	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
239	443	InterPro	IPR036259	MFS transporter superfamily
325	344	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	364	Pfam	PF07690	Major Facilitator Superfamily
23	364	InterPro	IPR011701	Major facilitator superfamily
174	178	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
33	51	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
372	377	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
325	344	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	431	PANTHER	PTHR11662	SOLUTE CARRIER FAMILY 17
52	73	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	209	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
13	209	InterPro	IPR036259	MFS transporter superfamily

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_A0A0H3GXY3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01074	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
7				0.91
29				0.215

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	24.2	0.896
2	6.35	0.319
3	2.29	0.058
4	1.95	0.041
5	1.13	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
10				0.938
26				0.338

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	31.45	0.939
2	6.49	0.328
3	2.41	0.065
4	1.82	0.035
5	1.52	0.022

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.

88 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
J0M	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)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
CHEMBL236247	O43826	8.70	604.1 Da LogP 4.05 TPSA 144.0	1 viol.	✓ Clean	`O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…`
CHEMBL238371	O43826	8.30	548.5 Da LogP 2.31 TPSA 223.8	2 viol.	Alert	`O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…`
CHEMBL1200712	Q7TSF2	7.40	960.8 Da LogP -6.68 TPSA 370.7	2 viol.	Alert	`Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O…`
CHEMBL3218305	O43826	7.10	644.7 Da LogP 4.59 TPSA 198.9	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL3218306	O43826	6.89	660.7 Da LogP 4.29 TPSA 219.1	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
Y0X	Q7TSF2	6.72	904.9 Da LogP 6.07 TPSA 377.9	4 viol.	Alert	`COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3…`
CHEMBL3218302	O43826	6.68	502.9 Da LogP 3.13 TPSA 133.5	1 viol.	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…`
CHEMBL3218303	O43826	6.48	552.6 Da LogP 5.41 TPSA 148.8	2 viol.	✓ Clean	`COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…`
DWT	O43826	6.29	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL149394	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O`
CHEMBL1590868	Q9NRA2	—	476.4 Da LogP 1.10 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…`
CHEMBL1973733	Q9NRA2	—	622.5 Da LogP 1.61 TPSA 231.7	3 viol.	Alert	`O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=…`
CHEMBL2375078	Q9NRA2	—	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…`
CHEMBL294989	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O`
CHEMBL357583	Q9NRA2	—	387.4 Da LogP 4.22 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccc…`
CHEMBL359477	Q9NRA2	—	502.6 Da LogP 5.08 TPSA 114.0	2 viol.	✓ Clean	`O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
CHEMBL4280954	Q9NRA2	—	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=…`
CHEMBL4632747	Q9NRA2	—	597.7 Da LogP 4.68 TPSA 138.2	1 viol.	✓ Clean	`CN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc…`
CHEMBL4633466	Q9NRA2	—	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…`
CHEMBL4634004	Q9NRA2	—	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
CHEMBL4634567	Q9NRA2	—	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
CHEMBL4637734	Q9NRA2	—	561.6 Da LogP 3.70 TPSA 138.2	1 viol.	✓ Clean	`O=C(Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)N[C@@H](CC…`
CHEMBL4638192	Q9NRA2	—	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…`
CHEMBL4639343	Q9NRA2	—	482.5 Da LogP 2.71 TPSA 155.2	✓ Ro5	✓ Clean	`O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](CCCCNC(=O)OC…`
CHEMBL4640605	Q9NRA2	—	537.6 Da LogP 3.85 TPSA 138.2	1 viol.	✓ Clean	`CCN(CC)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3cccc…`
CHEMBL4642249	Q9NRA2	—	552.0 Da LogP 5.38 TPSA 126.1	2 viol.	✓ Clean	`O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O…`
CHEMBL4642422	Q9NRA2	—	498.5 Da LogP 3.27 TPSA 164.4	✓ Ro5	✓ Clean	`O=C(NCCCC[C@H](NC(=O)OCc1cc(=O)oc2cc(O)ccc12)C(…`
CHEMBL4643202	Q9NRA2	—	531.6 Da LogP 5.03 TPSA 115.1	2 viol.	✓ Clean	`COc1ccc2c(CSC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43…`
CHEMBL4643679	Q9NRA2	—	411.5 Da LogP 4.57 TPSA 84.9	✓ Ro5	✓ Clean	`C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O…`
CHEMBL4645598	Q9NRA2	—	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
CHEMBL4647624	Q9NRA2	—	509.6 Da LogP 3.07 TPSA 138.2	1 viol.	✓ Clean	`CN(C)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3…`
CHEMBL4649127	Q9NRA2	—	516.6 Da LogP 5.25 TPSA 114.0	2 viol.	✓ Clean	`CC(C)(C)OC(=O)NCc1ccc(C[C@@H](NC(=O)OCC2c3ccccc…`
CHEMBL558872	Q9NRA2	—	459.5 Da LogP 5.40 TPSA 84.9	1 viol.	✓ Clean	`CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3cccc…`
CHEMBL560020	Q9NRA2	—	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
D2U	Q9NRA2	—	573.7 Da LogP 5.95 TPSA 102.5	2 viol.	✓ Clean	`Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)…`
GDS	Q9NRA2	—	612.6 Da LogP -3.88 TPSA 317.6	3 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…`
MTX	Q9NRA2	—	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[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
ZINC12359995	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC135068560	1.000	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC15206143	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@]…`
ZINC15206146	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](…`
ZINC15206149	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1532591	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](…`
ZINC1576222	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC1576223	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC1576224	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)…`
ZINC1576225	1.000	353.4 Da LogP 4.02 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC1576231	1.000	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…`
ZINC16124957	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OC…`
ZINC2384758	1.000	399.5 Da LogP 4.51 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…`
ZINC2384759	1.000	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…`
ZINC2539223	1.000	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…`
ZINC2555079	1.000	411.5 Da LogP 3.71 TPSA 101.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2cccc…`
ZINC2560719	1.000	463.6 Da LogP 4.92 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)…`
ZINC25725324	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…`
ZINC2572681	1.000	383.4 Da LogP 2.93 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…`
ZINC2586055	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[…`
ZINC31841011	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…`
ZINC36533562	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…`
ZINC3793840	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1…`
ZINC3860554	1.000	476.4 Da LogP 1.10 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…`
ZINC3870085	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O…`
ZINC3870086	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC4081651	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[…`
ZINC4293691	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]…`
ZINC43509538	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[…`
ZINC4389106	1.000	387.4 Da LogP 4.22 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2cccc…`
ZINC44790306	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC5227885	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC5811077	1.000	440.4 Da LogP -2.09 TPSA 204.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)…`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC71789682	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC71789683	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC71789800	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](…`
ZINC71789801	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC74921885	1.000	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
ZINC74921886	1.000	343.4 Da LogP 2.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21`
ZINC11592819	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531007	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC34049524	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403709	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521296	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[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.