Protein profile

PA4187

major facilitator superfamily transporter

Genome: NC_002516.2

Gene: PA4187 Structure source: AlphaFold UniProt Q9HWJ4

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Amino acids 442

Annotations 3

Features 50

PDB binders 0

Druggability 0.869

Overview

Basic information about this protein and its source genome.

Accession: PA4187
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4187
Status: annotated
Amino acids: 442
Structure source: AlphaFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.194
Human E-value: 1.47e-10
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

Selected Druggability evidence

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 0.869

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
8	436	SUPERFAMILY	SSF103473	MFS general substrate transporter
8	436	InterPro	IPR036259	MFS transporter superfamily
338	342	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
408	427	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
306	316	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
28	48	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
145	167	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
316	338	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	48	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
287	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	27	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
116	141	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
116	141	InterPro	IPR005829	Sugar transporter, conserved site
177	196	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
54	74	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	105	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	441	FunFam	G3DSA:1.20.1250.20:FF:000602	MFS family transporter
21	409	CDD	cd17316	MFS_SV2_like
365	375	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
86	104	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	285	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
145	162	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
163	173	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
58	77	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	438	Pfam	PF00083	Sugar (and other) transporter
48	438	InterPro	IPR005828	Major facilitator, sugar transporter-like
49	53	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
13	441	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
13	441	InterPro	IPR036259	MFS transporter superfamily
193	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
343	364	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
105	109	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
397	407	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
376	398	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
408	427	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
110	132	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	85	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
6	430	PANTHER	PTHR23511	SYNAPTIC VESICLE GLYCOPROTEIN 2
317	337	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
428	442	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
286	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	272	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
342	364	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
174	192	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	431	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
20	431	InterPro	IPR020846	Major facilitator superfamily domain
376	396	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
110	133	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	144	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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
AlphaFold PA4187	AlphaFold	—	—	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
1				0.869
4				0.346

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.

104 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
CHEMBL339858	Q9R0W2	8.29	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL5864617	O15244	7.38	431.9 Da LogP 2.28 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H…`
CHEMBL5995971	O15244	7.38	447.9 Da LogP 2.01 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1[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…`
CHEMBL5870848	O15244	7.03	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)c(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL1197556	O15244	7.00	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
CHEMBL2074900	O15244	7.00	257.8 Da LogP 3.93 TPSA 3.2	✓ Ro5	✓ Clean	`CN(CCCl)C1c2ccccc2-c2ccccc21`
CHEMBL5962549	O15244	6.86	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL6000266	O15244	6.86	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3…`
CHEMBL6056512	O15244	6.86	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1…`
CHEMBL5830493	O15244	6.69	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@H]2C[C@@H]1O[C@@H]1Cn3cc(C(=O)NCc4ccc(F)…`
CHEMBL6049097	O15244	6.69	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@@H]2C[C@H]1OC1Cn3cc(C(=O)NCc4ccc(F)cc4F)…`
CHEMBL2074851	O15244	6.68	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL5819083	O15244	6.62	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…`
CHEMBL5761245	O15244	6.60	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…`
CHEMBL6066002	O15244	6.60	431.4 Da LogP 1.50 TPSA 100.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…`
CHEMBL5841931	O15244	6.45	445.4 Da LogP 1.74 TPSA 100.9	✓ Ro5	✓ Clean	`CC1C[C@@H]2C[C@H]1O[C@H]1Cn3cc(C(=O)NCc4ccc(F)c…`
C0R	Q9R0W2	6.41	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(…`
CHEMBL790	O15244	6.40	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
0L1	Q8VC69	6.39	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
CHEMBL5823398	O15244	6.35	429.4 Da LogP 2.16 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC…`
CHEMBL5843001	O15244	6.35	429.4 Da LogP 2.01 TPSA 91.6	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)…`
CHEMBL6047421	O15244	6.35	429.4 Da LogP 2.16 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…`
CHEMBL5792941	O15244	6.32	433.4 Da LogP 1.91 TPSA 91.6	✓ Ro5	✓ Clean	`O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…`
CHEMBL6028654	O15244	6.31	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…`
KLQ	O15244	6.31	449.4 Da LogP 1.63 TPSA 100.9	✓ Ro5	✓ Clean	`c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@…`
IXX	O15244	6.22	280.4 Da LogP 3.88 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2CCc3c1cccc3`
CHEMBL5882513	O15244	6.21	445.4 Da LogP 2.06 TPSA 100.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C…`
THA	O15244	6.17	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`
CHEMBL46	O15244	6.05	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O`
CHEMBL87563	O15244	6.05	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1`
7BA	O15244	—	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-]`
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)…`
CHEMBL30	O15244	—	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
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…`
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	O88909	—	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	O88909	—	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
ZINC11616718	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
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`
ZINC13513592	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC13719178	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
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(…`
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`
ZINC1903846752	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC1982	1.000	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC2002226	1.000	321.4 Da LogP 1.81 TPSA 114.5	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)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…`
ZINC20245	1.000	280.4 Da LogP 3.88 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2CCc2ccccc21`
ZINC218820167	1.000	463.4 Da LogP 1.94 TPSA 89.9	✓ Ro5	✓ Clean	`COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…`
ZINC245190540	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC245190541	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC253537545	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
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(…`
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(=…`
ZINC3830417	1.000	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…`
ZINC3830418	1.000	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…`
ZINC3830419	1.000	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(CSc3nnn…`
ZINC3830420	1.000	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(CSc3nnn…`
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…`
ZINC3871878	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)…`
ZINC3871879	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)…`
ZINC3871880	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
ZINC3871881	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
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…`
ZINC3978033	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC4095972	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC4095974	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC4448	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC4535674	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccccc3…`
ZINC4535676	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)O)c3ccccc…`
ZINC4535828	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]…`
ZINC5529866	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC75126	1.000	293.4 Da LogP 3.13 TPSA 39.8	✓ Ro5	✓ Clean	`Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O`
ZINC8580676	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
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…`
ZINC9212287	1.000	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccccc3…`
ZINC1660914	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
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`
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@…`

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.