Protein profile

KP13_00966

Inner membrane transport protein

Genome: KpKP13

Gene: AHE43504.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GR33

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Amino acids 430

Annotations 3

Features 52

PDB binders 1

Druggability 0.797

Overview

Basic information about this protein and its source genome.

Accession: KP13_00966
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43504.1
Status: annotated
Amino acids: 430
Structure source: AlphaFold + ColabFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.093
Human E-value: 2.35e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 84.615
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 89.34

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 0.797

Structure A0A0H3GR33

Pocket Pocket 11

P2Rank 0.95

Structure A0A0H3GR33

Pocket Pocket 1

ColabFold model

FPocket 0.926 · Pocket 22

P2Rank 0.887 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 36 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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.

Sequence Features

Domain/signature hits from InterPro and related databases.

52 records

Show feature table

Start	End	DB	Term	Name
77	82	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
40	54	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
359	381	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
308	327	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
263	273	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
176	198	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
242	264	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
274	296	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	17	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	382	Pfam	PF07690	Major Facilitator Superfamily
24	382	InterPro	IPR011701	Major facilitator superfamily
328	332	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
199	240	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
396	418	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
274	296	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
333	351	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
385	395	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
83	102	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
309	326	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	421	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
18	421	InterPro	IPR020846	Major facilitator superfamily domain
352	362	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
363	384	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	214	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
7	214	InterPro	IPR036259	MFS transporter superfamily
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	165	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	39	Phobius	SIGNAL_PEPTIDE	Signal peptide region
175	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	107	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
83	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	39	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	416	SUPERFAMILY	SSF103473	MFS general substrate transporter
10	416	InterPro	IPR036259	MFS transporter superfamily
55	76	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	31	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
241	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	76	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	426	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
230	426	InterPro	IPR036259	MFS transporter superfamily
131	141	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
396	418	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	414	CDD	cd17319	MFS_ExuT_GudP_like
142	164	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	420	PANTHER	PTHR43791	PERMEASE-RELATED
297	307	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
165	175	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	213	FunFam	G3DSA:1.20.1250.20:FF:000018	MFS transporter permease
419	430	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
32	39	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.

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_A0A0H3GR33	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00966	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
11				0.797
26				0.351

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	28.9	0.928
2	3.37	0.12
3	3.37	0.12
4	2.13	0.049
5	1.24	0.012

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
22				0.926

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	23.57	0.89
2	11.22	0.601
3	1.82	0.035

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.

79 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
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`
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)…`
ZINC33991088	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]…`
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…`
ZINC4403707	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…`
ZINC4403708	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]…`
ZINC4521297	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.