Protein profile

PA1019

cis,cis-muconate transporter MucK

Genome: NC_002516.2

Gene: mucK PA1019 Structure source: AlphaFold UniProt Q9I4V5

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Amino acids 451

Annotations 3

Features 53

PDB binders 0

Druggability 0.706

Overview

Basic information about this protein and its source genome.

Accession: PA1019
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: mucK PA1019
Status: annotated
Amino acids: 451
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 (%): 32.164
Human E-value: 1.19e-07
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 0.706

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNATALSPNPAPAISRRTMLIAFVFCFLGLLADGVDLMFLAYSLNSLKAEFGLSNFEAGSLGSLTLAGMAVGGIYGGWCCDRFGRVRVVTWTIVLFSIGTALLGLTQNYWQFALIRFVASLGLGSLFVACNILMSECVGTRYRTTILAAMQAGWTVGYLVATLLAGQIIPEFGWRTLFFTAVAPALVCLALRPWVPESPSWLAAQAGRQRPGAAPQSHAEAGGAGPLGRMLGDPETRGMFLLWSLTSCFLLFGYYGTNNWMPSYLESELGMNFKSMTGYMVGTYSAMILGKVAAGVCADLFGRRLTFAAGAIGSAAFMPLIVFYHSPSNILWILITFGFIYGVPVGVLATYMTESFSTRVRGSAVGTAYNLGRIGAAVAPAGIGLLATHVSIGAGFLVMGITYVLTGLIPALFIADRLYDPNRESRDAESASRRQAPGSAVDTAERRAAKA

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.

53 records

Show feature table

Start	End	DB	Term	Name
172	191	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	87	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
58	76	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
305	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	416	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
17	416	InterPro	IPR036259	MFS transporter superfamily
1	34	Phobius	SIGNAL_PEPTIDE	Signal peptide region
11	414	SUPERFAMILY	SSF103473	MFS general substrate transporter
11	414	InterPro	IPR036259	MFS transporter superfamily
276	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
425	451	MobiDBLite	mobidb-lite	consensus disorder prediction
352	370	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
391	395	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
396	415	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	416	FunFam	G3DSA:1.20.1250.20:FF:000916	Cis,cis-muconate transporter MucK
35	57	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
113	134	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
167	171	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	79	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	145	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
305	324	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	416	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
20	42	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	329	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
239	261	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
112	134	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
20	30	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
108	112	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
146	166	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	387	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
416	451	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
27	380	Pfam	PF07690	Major Facilitator Superfamily
27	380	InterPro	IPR011701	Major facilitator superfamily
173	195	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	34	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
299	304	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
392	414	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	390	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
330	351	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
239	256	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
86	108	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	417	CDD	cd17371	MFS_MucK
22	418	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
22	418	InterPro	IPR020846	Major facilitator superfamily domain
257	275	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	169	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
88	107	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	19	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
192	238	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
294	311	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
294	311	InterPro	IPR005829	Sugar transporter, conserved site

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
AlphaFold PA1019	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				0.706
2				0.466

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.

95 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…`
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…`
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…`
CLS	Q9NSA0	6.70	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…`
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.…`
CHEMBL790	O15245	6.68	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
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(…`
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@…`
CLU	O15245	6.26	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
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`
CHEMBL4062501	O15245	6.05	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
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`
CHEMBL1197556	O15245	6.01	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
7BA	O15244	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL172513	O76082	—	161.2 Da LogP -1.81 TPSA 60.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(O)CC(=O)[O-]`
CHEMBL21640	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
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…`
CHEMBL461101	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL897	Q9NSA0	—	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
CHEMBL9324	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`

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
ZINC100015243	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
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@@…`
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@@]…`
ZINC19624717	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
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`
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…`
ZINC299848778	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
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…`
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`
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@@]…`
ZINC896484	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
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`
ZINC1681377	0.844	313.4 Da LogP 2.98 TPSA 74.7	✓ Ro5	✓ Clean	`CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC113749253	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC118934251	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC257358511	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC257358512	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC257358513	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC4691931	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8612985	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC1677753	0.813	266.4 Da LogP 3.68 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)CCCN1c2ccccc2Cc2ccccc21`
ZINC4095550	0.796	362.5 Da LogP 1.64 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@…`
ZINC220174478	0.794	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…`
ZINC220174552	0.794	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…`
ZINC224657532	0.794	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…`
ZINC888085097	0.794	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…`
ZINC4215221	0.793	390.4 Da LogP 0.53 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccc…`
ZINC6318089	0.793	390.4 Da LogP 0.53 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc…`
ZINC6318097	0.793	390.4 Da LogP 0.53 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccc…`
ZINC6318106	0.793	390.4 Da LogP 0.53 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc…`

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.