Protein profile

VK055_1219

sodium:dicarboxylate symporter family protein

Genome: KpATCC43816

Gene: AIK79842.1 Structure source: ColabFold

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Amino acids 386

Annotations 2

Features 43

PDB binders 12

Druggability 0.838

Overview

Basic information about this protein and its source genome.

Accession: VK055_1219
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79842.1
Status: annotated
Amino acids: 386
Structure source: ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.206
Human E-value: 1.04e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 31.25
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.24

Selected Druggability evidence

ColabFold / curated 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 0.838

Structure CB_VK055_1219

Pocket Pocket 8

P2Rank 0.34

Structure CB_VK055_1219

Pocket Pocket 1

ColabFold model

FPocket 0.838 · Pocket 8

P2Rank 0.34 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 226 / 4744 genomes with a hit

Normalized 0.048

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 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:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.

Sequence Features

Domain/signature hits from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
180	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
169	179	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
219	238	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
313	317	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	366	SUPERFAMILY	SSF118215	Proton glutamate symport protein
1	366	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
1	385	FunFam	G3DSA:1.10.3860.10:FF:000004	L-cystine transporter tcyP
183	205	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	285	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	125	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
148	168	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
293	312	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
208	218	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
258	281	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	95	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
129	147	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
318	338	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	385	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
1	385	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
6	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
107	128	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	56	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
292	314	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	366	Pfam	PF00375	Sodium:dicarboxylate symporter family
1	366	InterPro	IPR001991	Sodium:dicarboxylate symporter
96	106	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
282	292	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
22	30	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	76	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
28	53	PRINTS	PR00173	Glutamate-aspartate symporter signature
293	312	PRINTS	PR00173	Glutamate-aspartate symporter signature
320	340	PRINTS	PR00173	Glutamate-aspartate symporter signature
105	127	PRINTS	PR00173	Glutamate-aspartate symporter signature
183	202	PRINTS	PR00173	Glutamate-aspartate symporter signature
318	340	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	379	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
1	379	InterPro	IPR001991	Sodium:dicarboxylate symporter
339	386	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
27	49	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
239	257	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular 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 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
ColabFold VK055_1219	ColabFold	—	—	full sequence	—	Viewing

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
8				0.838
11				0.323
1				0.319
5				0.279

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	7.38	0.386
2	5.91	0.289
3	3.5	0.128
4	2.81	0.087
5	2.05	0.045

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.

86 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
6OU	6UWL	O59010	718.0 Da LogP 11.05 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=…`
6Z6	5LLM	Q15758	422.5 Da LogP 5.06 TPSA 85.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cc…`
BCS	6BAV	O59010	211.3 Da LogP 1.33 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CSC[C@@H](C(=O)O)N`
DAS	6R7R	Q5JID0	133.1 Da LogP -1.13 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)N)C(=O)O`
DMU	5E9S	Q5JID0	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
PLM	2NWL	O59010	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
QJW	6ZGB	Q5JID0	284.2 Da LogP -0.02 TPSA 153.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)N(=O…`
QM5	6ZL4	Q5JID0	375.4 Da LogP 1.52 TPSA 143.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)…`
TB1	6XWN	Q5JID0	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O`
TG2	7BCQ	Q15758	311.3 Da LogP 2.33 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O`
TJ5	7BCS	Q15758	311.3 Da LogP 2.33 TPSA 75.6	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C(=O)O[C@H]3C[C@H](NC3)C(=O…`
TL	4P1A	O59010	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
DXH	Q15758	7.58	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DWT	Q15758	7.49	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
7O9	O35921	7.40	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C…`
CHEMBL4176427	O35921	7.36	454.4 Da LogP 2.66 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)…`
CHEMBL4173045	O35921	7.15	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(…`
CHEMBL4177507	O35921	7.10	402.5 Da LogP 3.19 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1…`
CHEMBL475341	O59010	7.00	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`NC(C(=O)O)C(OCc1ccccc1)C(=O)O`
CHEMBL4176482	O35921	6.86	521.3 Da LogP 4.46 TPSA 110.9	1 viol.	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2c…`
CHEMBL4162363	O35921	6.77	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)…`
CHEMBL4165811	O35921	6.72	440.4 Da LogP 2.27 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(…`
CHEMBL4060165	Q9Z1J7	—	320.6 Da LogP 2.48 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`
CHEMBL4064465	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
CHEMBL4068819	Q9Z1J7	—	277.7 Da LogP 1.99 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
CHEMBL4071517	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
CHEMBL4078902	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
CHEMBL4080252	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
CHEMBL4083473	Q9Z1J7	—	255.7 Da LogP 2.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl`
CHEMBL4083894	Q9Z1J7	—	310.6 Da LogP 3.02 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
CHEMBL4085113	Q9Z1J7	—	317.8 Da LogP 3.38 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)CN1`
CHEMBL4097017	Q9Z1J7	—	276.2 Da LogP 2.37 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
CHEMBL4098554	Q9Z1J7	—	286.7 Da LogP 1.62 TPSA 92.5	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])C…`
CHEMBL4100876	Q9Z1J7	—	309.7 Da LogP 2.73 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
CHEMBL4103180	Q9Z1J7	—	259.7 Da LogP 1.85 TPSA 49.3	✓ Ro5	✓ Clean	`Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1`
HYP	Q9Z1J7	—	131.1 Da LogP -1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C1[C@H](CN[C@@H]1C(=O)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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC2506775	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC35636045	1.000	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F…`
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`
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`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC6864219	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC4241452	0.976	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CN1`
ZINC4241395	0.975	250.3 Da LogP 1.20 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])CN1`
ZINC4241445	0.974	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1`
ZINC4241313	0.974	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1`
ZINC4241430	0.974	274.1 Da LogP 2.60 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1`
ZINC4241441	0.973	241.2 Da LogP 1.57 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1`
ZINC4241457	0.973	273.3 Da LogP 2.31 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccc(C(F)(F)F)cc2)CN1`
ZINC4241302	0.972	223.2 Da LogP 1.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1`
ZINC4241323	0.972	239.7 Da LogP 1.95 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1`
ZINC4241341	0.972	284.2 Da LogP 2.05 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1`

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.