Protein profile

PA1973

coenzyme PQQ synthesis protein F

Genome: NC_002516.2

Gene: PA1973 pqqF Structure source: AlphaFold UniProt Q9I2D2

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Amino acids 775

Annotations 9

Features 15

PDB binders 36

Druggability 0.391

Overview

Basic information about this protein and its source genome.

Accession: PA1973
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1973 pqqF
Status: annotated
Amino acids: 775
Structure source: AlphaFold

3.4.24.-

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions. GO:0008237 Catalysis of the hydrolysis of peptide bonds by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions. GO:0008270 Binding to a zinc ion (Zn). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.0
Human E-value: 1.73e-19
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.391

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

3.4.24.-

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0008237 Catalysis of the hydrolysis of peptide bonds by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0018189 The chemical reactions and pathways resulting in the formation of the cofactor pyrroloquinoline quinone (PQQ); it is synthesized from a small peptide containing tyrosine and glutamic acid; these amino acids in the peptide are multiply cross-linked and the rest of the peptide is removed.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
591	768	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
591	768	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
184	341	Pfam	PF05193	Peptidase M16 inactive domain
184	341	InterPro	IPR007863	Peptidase M16, C-terminal
42	65	ProSitePatterns	PS00143	Insulinase family, zinc-binding region signature.
42	65	InterPro	IPR001431	Peptidase M16, zinc-binding site
12	688	NCBIfam	TIGR02110	pyrroloquinoline quinone biosynthesis protein PqqF
12	688	InterPro	IPR011844	Coenzyme PQQ biosynthesis protein PqqF
12	218	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
12	218	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
24	144	Pfam	PF00675	Insulinase (Peptidase family M16)
24	144	InterPro	IPR011765	Peptidase M16, N-terminal
593	770	Gene3D	G3DSA:3.30.830.10	-
2	228	Gene3D	G3DSA:3.30.830.10	-
633	730	PANTHER	PTHR43690	NARDILYSIN

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 PA1973	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				0.311
3				0.253
2				0.221

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.

101 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
1EF	4IFH	P14735	443.5 Da LogP 3.35 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c…`
2PJ	4PES	P14735	398.5 Da LogP 5.36 TPSA 51.2	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc…`
2QW	4PF7	P14735	424.4 Da LogP 2.89 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[…`
2QX	4PFC	P14735	735.9 Da LogP 7.85 TPSA 126.6	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCC…`
33K	4QIA	P14735	360.4 Da LogP 0.11 TPSA 135.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C…`
3M9	4RE9	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3)CNC(=O…`
6PE	5KLV	P31800	410.4 Da LogP 2.06 TPSA 137.2	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CC…`
8PE	5KLV	P31800	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…`
8Q1	5XTH	P31930	540.7 Da LogP 3.29 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…`
9XE	5OKD	P31800	426.4 Da LogP 5.47 TPSA 64.2	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(…`
AZO	6NHG	P31800	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC`
CDL	5GUP	F1SKM0	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
FES	1SQP	P31800	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FNM	5KLV	P31800	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3`
FX2	6HAW	P31800	429.4 Da LogP 4.79 TPSA 65.7	✓ Ro5	✓ Clean	`CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(…`
J18	6BYZ	P14735	558.7 Da LogP 5.60 TPSA 60.9	2 viol.	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
J22	6EDS	P14735	494.7 Da LogP 3.32 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
JAG	6XVF	P31800	415.4 Da LogP 6.33 TPSA 47.9	1 viol.	✓ Clean	`CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(…`
JGW	6ZFS	P31800	409.4 Da LogP 6.25 TPSA 38.7	1 viol.	✓ Clean	`CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(…`
JHB	6ZFT	P31800	443.9 Da LogP 6.65 TPSA 42.1	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC…`
JHE	6ZFU	P31800	425.4 Da LogP 5.70 TPSA 51.5	1 viol.	✓ Clean	`CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(…`
LMT	5OKD	P31800	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
MC3	6NHG	P31800	677.9 Da LogP 9.05 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[…`
MGH	4GSF	P14735	416.4 Da LogP 0.16 TPSA 141.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O…`
MGJ	4GS8	P14735	401.5 Da LogP 0.20 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc…`
MGK	4DWK	P14735	402.5 Da LogP 0.63 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc…`
MGW	4GSC	P14735	388.4 Da LogP 0.24 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc…`
MJM	5NMI	P31800	331.4 Da LogP 5.42 TPSA 38.7	1 viol.	✓ Clean	`CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4`
MYX	1SQP	P31800	487.7 Da LogP 5.82 TPSA 87.3	1 viol.	✓ Clean	`C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[…`
PEE	1SQP	P31800	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
PEF	5KLV	P31800	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)…`
PLX	1SQP	P31800	767.1 Da LogP 11.61 TPSA 114.7	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCC…`
PX4	5OKD	P31800	679.0 Da LogP 9.68 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](…`
PX6	6HAW	P31800	647.9 Da LogP 9.88 TPSA 122.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])…`
QIX	3E4A	P14735	542.6 Da LogP -1.64 TPSA 241.6	2 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(…`
ZMP	5GUP	F1SKM0	568.7 Da LogP 4.07 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C…`

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
CHEMBL2324220	P14735	8.77	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2cc…`
2Q6	P14735	8.40	734.0 Da LogP 7.55 TPSA 135.9	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCC…`
CHEMBL2324201	P14735	7.59	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL2324204	P14735	7.30	701.8 Da LogP 0.52 TPSA 277.6	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12…`
2H7	P14735	7.25	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O…`
CHEMBL4527561	P14735	7.25	449.5 Da LogP 2.38 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(C[C@@H](Cc1ccc2ccccc2c1)N1C=C(CNC(=O)c2ccc(…`
CHEMBL2324209	P14735	7.13	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccc…`
CHEMBL2324219	P14735	7.11	742.8 Da LogP 1.79 TPSA 268.7	2 viol.	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2c…`
CHEMBL2324205	P14735	7.07	678.7 Da LogP -0.25 TPSA 282.1	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=…`
CHEMBL2324203	P14735	7.06	469.5 Da LogP 1.37 TPSA 166.6	1 viol.	✓ Clean	`C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)N…`
CHEMBL2324202	P14735	6.99	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL4216209	Q9JHR7	6.52	1598.9 Da LogP -3.40 TPSA 619.9	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)…`
CHEMBL2324213	P14735	6.30	630.7 Da LogP 0.31 TPSA 248.5	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL3235415	P14735	6.22	373.4 Da LogP -0.23 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1cc…`
I41	P14735	—	374.4 Da LogP 0.20 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)…`

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…`
ZINC102190512	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC13544781	1.000	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C…`
ZINC13544783	1.000	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13827839	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
ZINC13827994	1.000	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1`
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…`
ZINC2038073251	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
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]…`
ZINC2382315551	1.000	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`O=C(C[C@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)…`
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…`
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…`
ZINC5700743	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
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]…`
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)…`
ZINC13543439	0.977	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543441	0.977	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC27416437	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC33822387	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC33822389	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)…`
ZINC102190506	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC12834352	0.826	398.4 Da LogP 1.88 TPSA 108.4	✓ Ro5	✓ Clean	`CCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC…`
ZINC12834353	0.826	398.4 Da LogP 1.88 TPSA 108.4	✓ Ro5	✓ Clean	`CCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(…`
ZINC71973748	0.821	437.8 Da LogP 4.75 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccc(Cl)cc2C#N)…`
ZINC100050848	0.811	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC118906329	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…`
ZINC118906375	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC141152247	0.811	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[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.