Protein profile

KP13_02367

putative metabolite transport protein

Genome: KpKP13

Gene: AHE42938.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUI6

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Amino acids 473

Annotations 5

Features 47

PDB binders 0

Druggability 0.976

Overview

Basic information about this protein and its source genome.

Accession: KP13_02367
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42938.1
Status: annotated
Amino acids: 473
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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.476
Human E-value: 5.18e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 69.915
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 85.38

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 0.976

Structure A0A0H3GUI6

Pocket Pocket 28

P2Rank 0.935

Structure A0A0H3GUI6

Pocket Pocket 1

ColabFold model

FPocket 0.837 · Pocket 25

P2Rank 0.984 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 32 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence Features

Domain/signature hits from InterPro and related databases.

47 records

Show feature table

Start	End	DB	Term	Name
27	473	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
27	473	InterPro	IPR036259	MFS transporter superfamily
63	457	Pfam	PF00083	Sugar (and other) transporter
63	457	InterPro	IPR005828	Major facilitator, sugar transporter-like
125	129	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
394	413	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
40	459	CDD	cd17316	MFS_SV2_like
412	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	38	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
320	339	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	154	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
194	198	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
346	365	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
130	152	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
199	218	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
301	319	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
371	393	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	466	SUPERFAMILY	SSF103473	MFS general substrate transporter
33	466	InterPro	IPR036259	MFS transporter superfamily
414	435	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	122	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	279	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
439	458	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
460	473	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
97	102	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
103	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
173	193	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
320	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	72	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	61	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
73	96	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
280	300	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
340	345	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
436	440	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
33	466	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
366	370	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
199	218	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	464	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
39	464	InterPro	IPR020846	Major facilitator superfamily domain
441	459	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
346	365	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
153	172	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
283	305	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GUI6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02367	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
28				0.976
24				0.247

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	25.06	0.903
2	10.37	0.557
3	5.13	0.236
4	3.71	0.142
5	2.28	0.057

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
25				0.837
26				0.283

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	33.69	0.947
2	10.82	0.581
3	5.88	0.288
4	4.89	0.22
5	4.11	0.165

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.

No PDB ligands found through similar proteins.

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
CHEMBL1146	Q4U2R8	7.52	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
CHEMBL376503	Q8VC69	7.05	647.9 Da LogP 7.02 TPSA 87.7	2 viol.	✓ Clean	`O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c…`
CHEMBL1435	Q4U2R8	6.75	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
CHEMBL507674	Q4U2R8	6.68	645.7 Da LogP -1.11 TPSA 220.3	2 viol.	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O…`
CLS	Q4U2R8	6.66	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
CHEMBL161	Q4U2R8	6.64	554.6 Da LogP -1.20 TPSA 215.2	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(…`
REF	Q4U2R8	6.57	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
CHEMBL2075007	O35956	6.40	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O`
0L1	Q8VC69	6.39	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
CHEMBL571	O35956	6.30	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
CHEMBL316157	Q4U2R8	6.13	415.5 Da LogP -0.32 TPSA 93.4	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+…`
1FL	Q4U2R8	6.07	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O`
7BA	Q4U2R8	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
AIC	O88909	—	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
CFX	O88909	—	427.5 Da LogP 0.10 TPSA 148.3	✓ Ro5	✓ Clean	`CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O…`
CHEMBL1201195	Q8VC69	—	471.5 Da LogP -0.73 TPSA 163.3	1 viol.	✓ Clean	`CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nn…`
CHEMBL1214	Q8VC69	—	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=…`
CHEMBL1443	O88909	—	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(…`
CHEMBL1537	O88909	—	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
CHEMBL172513	O76082	—	161.2 Da LogP -1.81 TPSA 60.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(O)CC(=O)[O-]`
CHEMBL1956820	Q4U2R8	—	957.5 Da LogP 9.55 TPSA 181.3	3 viol.	✓ Clean	`COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc…`
CHEMBL222913	O88909	—	523.6 Da LogP 0.98 TPSA 177.4	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)…`
CHEMBL4077758	O76082	—	534.5 Da LogP -1.61 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)Nc1ccn(…`
CHEMBL4085610	O76082	—	590.6 Da LogP -0.05 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)Nc1…`
CHEMBL4095790	O76082	—	506.5 Da LogP -2.39 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)Nc1ccn([C…`
CHEMBL4103546	O76082	—	562.6 Da LogP -0.83 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)Nc1cc…`
CHEMBL41194	Q4U2R8	—	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
CHEMBL575	O88909	—	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(…`
CHEMBL819	O88909	—	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
CHEMBL891	O88909	—	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
CHEMBL893	Q8VC69	—	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
CHEMBL897	Q4U2R8	—	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
PNN	O88909	—	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccc…`
PNV	O88909	—	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccc…`
TAZ	O88909	—	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
WPP	O88909	—	517.6 Da LogP -0.24 TPSA 156.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)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
ZINC13452167	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1530585	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC1530586	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC1530612	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC1611146	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1857626299	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1982	1.000	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC2015281	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC20243	1.000	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O`
ZINC2272	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC2539636	1.000	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](CSCc1ccccc1)NC(C)=O`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3786304	1.000	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3830394	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
ZINC3830396	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC3830405	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830406	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830407	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830408	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830507	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830690	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830691	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC3830692	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3872446	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3977816	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC3978006	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC5560	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC1529497	0.917	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.917	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1532344	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@…`
ZINC1593115	0.917	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020	0.917	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3830843	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3830844	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H…`
ZINC3830845	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3860440	0.917	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.917	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC4102187	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC5113062	0.917	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC9230633	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3202703	0.879	416.5 Da LogP 1.02 TPSA 90.6	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c…`
ZINC10494673	0.853	456.5 Da LogP -1.24 TPSA 176.3	1 viol.	✓ Clean	`O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc…`

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.