Protein profile

KP13_00291

C4-dicarboxylate transport protein

Genome: KpKP13

Gene: AHE42201.1 dctA Structure source: AlphaFold + ColabFold UniProt A0A0H3GYM4

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Amino acids 428

Annotations 8

Features 47

PDB binders 12

Druggability 0.806

Overview

Basic information about this protein and its source genome.

Accession: KP13_00291
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42201.1 dctA
Status: annotated
Amino acids: 428
Structure source: AlphaFold + ColabFold

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. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. 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:0015138 Enables the transfer of fumarate from one side of a membrane to the other. Fumarate is a key intermediate in metabolism and is formed in the TCA cycle from succinate and converted into malate. GO:0015366 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: malate(out) + H+(out) = malate(in) + H+(in).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.333
Human E-value: 1.77e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 76.706
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 88.27

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 0.806

Structure A0A0H3GYM4

Pocket Pocket 9

P2Rank 0.409

Structure A0A0H3GYM4

Pocket Pocket 1

ColabFold model

FPocket 0.957 · Pocket 18

P2Rank 0.508 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 228 / 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.

8 GO

Gene Ontology (GO)

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.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
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:0015138 Enables the transfer of fumarate from one side of a membrane to the other. Fumarate is a key intermediate in metabolism and is formed in the TCA cycle from succinate and converted into malate.
GO:0015366 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: malate(out) + H+(out) = malate(in) + H+(in).
GO:0015141 Enables the transfer of succinate, the dianion of ethane dicarboxylic acid, from one side of a membrane to the other.
GO:0070778 The directed movement of L-aspartate across a membrane by means of some agent such as a transporter or a pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

47 records

Show feature table

Start	End	DB	Term	Name
5	27	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	74	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
141	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	401	Pfam	PF00375	Sodium:dicarboxylate symporter family
9	401	InterPro	IPR001991	Sodium:dicarboxylate symporter
141	164	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	408	FunFam	G3DSA:1.10.3860.10:FF:000001	C4-dicarboxylate transport protein
36	51	ProSitePatterns	PS00713	Sodium:dicarboxylate symporter family signature 1.
36	51	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
9	28	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	140	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	8	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
47	64	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
5	412	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
5	412	InterPro	IPR001991	Sodium:dicarboxylate symporter
209	219	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	408	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
1	408	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
2	428	Hamap	MF_01300	C4-dicarboxylate transport protein [dctA].
2	428	InterPro	IPR023954	C4-dicarboxylate transport protein
243	325	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
184	208	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
374	428	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.
75	99	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	318	ProSitePatterns	PS00714	Sodium:dicarboxylate symporter family signature 2.
295	318	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
165	183	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
289	311	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
353	375	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
184	206	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	63	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	344	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	348	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	401	SUPERFAMILY	SSF118215	Proton glutamate symport protein
9	401	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
350	373	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
220	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	241	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	39	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
292	318	PRINTS	PR00173	Glutamate-aspartate symporter signature
7	27	PRINTS	PR00173	Glutamate-aspartate symporter signature
145	167	PRINTS	PR00173	Glutamate-aspartate symporter signature
192	211	PRINTS	PR00173	Glutamate-aspartate symporter signature
74	99	PRINTS	PR00173	Glutamate-aspartate symporter signature
327	346	PRINTS	PR00173	Glutamate-aspartate symporter signature

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_A0A0H3GYM4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00291	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
9				0.806

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	5.57	0.267
2	4.66	0.203
3	3.88	0.152
4	3.62	0.136
5	2.68	0.08

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
18				0.957
17				0.392

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	6.73	0.343
2	5.71	0.276
3	3.7	0.14
4	3.46	0.125
5	2.44	0.066

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.