Protein profile

PA5110

fructose-1,6-bisphosphatase

Genome: NC_002516.2

Gene: PA5110 fbp Structure source: AlphaFold UniProt Q9HU73

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Amino acids 336

Annotations 11

Features 31

PDB binders 40

Druggability 0.442

Overview

Basic information about this protein and its source genome.

Accession: PA5110
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5110 fbp
Status: annotated
Amino acids: 336
Structure source: AlphaFold

3.1.3.11

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0042132 Catalysis of the reaction: D-fructose 1,6-bisphosphate + H2O = D-fructose 6-phosphate + phosphate. GO:0000287 Binding to a magnesium (Mg) ion. GO:0030388 The chemical reactions and pathways involving fructose 1,6-bisphosphate, also known as FBP. The D enantiomer is a metabolic intermediate in glycolysis and gluconeogenesis. GO:0006002 The chemical reactions and pathways involving fructose 6-phosphate, also known as F6P. The D-enantiomer is an important intermediate in glycolysis, gluconeogenesis, and fructose metabolism.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.231
Human E-value: 1.29e-78
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

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 0.442

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

3.1.3.11

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0042132 Catalysis of the reaction: D-fructose 1,6-bisphosphate + H2O = D-fructose 6-phosphate + phosphate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0030388 The chemical reactions and pathways involving fructose 1,6-bisphosphate, also known as FBP. The D enantiomer is a metabolic intermediate in glycolysis and gluconeogenesis.
GO:0006002 The chemical reactions and pathways involving fructose 6-phosphate, also known as F6P. The D-enantiomer is an important intermediate in glycolysis, gluconeogenesis, and fructose metabolism.
GO:0006000 The chemical reactions and pathways involving fructose, the ketohexose arabino-2-hexulose. Fructose exists in a open chain form or as a ring compound. D-fructose is the sweetest of the sugars and is found free in a large number of fruits and honey.
GO:0006094 The formation of glucose from noncarbohydrate precursors, such as pyruvate, amino acids and glycerol.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
1	336	PIRSF	PIRSF000904	FBPtase_SBPase
1	336	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
2	334	SUPERFAMILY	SSF56655	Carbohydrate phosphatase
2	198	FunFam	G3DSA:3.30.540.10:FF:000006	Fructose-1,6-bisphosphatase class 1
4	334	PANTHER	PTHR11556	FRUCTOSE-1,6-BISPHOSPHATASE-RELATED
4	334	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
151	174	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
151	174	InterPro	IPR028343	Fructose-1,6-bisphosphatase
208	235	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
208	235	InterPro	IPR028343	Fructose-1,6-bisphosphatase
28	55	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
28	55	InterPro	IPR028343	Fructose-1,6-bisphosphatase
310	335	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
310	335	InterPro	IPR028343	Fructose-1,6-bisphosphatase
182	205	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
182	205	InterPro	IPR028343	Fructose-1,6-bisphosphatase
65	91	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
65	91	InterPro	IPR028343	Fructose-1,6-bisphosphatase
10	334	CDD	cd00354	FBPase
10	334	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
2	198	Gene3D	G3DSA:3.30.540.10	-
201	334	Pfam	PF18913	Fructose-1-6-bisphosphatase, C-terminal domain
201	334	InterPro	IPR044015	Fructose-1-6-bisphosphatase class 1, C-terminal
4	336	Hamap	MF_01855	Fructose-1,6-bisphosphatase class 1 [fbp].
4	336	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
5	196	Pfam	PF00316	Fructose-1-6-bisphosphatase, N-terminal domain
5	196	InterPro	IPR033391	Fructose-1-6-bisphosphatase class I, N-terminal
1	336	PIRSF	PIRSF500210	FBPtase
1	336	InterPro	IPR028343	Fructose-1,6-bisphosphatase
199	336	Gene3D	G3DSA:3.40.190.80	-
199	336	FunFam	G3DSA:3.40.190.80:FF:000011	Fructose-1,6-bisphosphatase class 1

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

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Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA5110	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
3				0.442

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.

190 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
2C1	4MJO	P09467	506.4 Da LogP 2.66 TPSA 138.5	1 viol.	✓ Clean	`Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)…`
2T0	3A29	P09467	298.3 Da LogP 1.96 TPSA 105.7	✓ Ro5	✓ Clean	`c1cc2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2`
2T4	3KBZ	P09467	298.3 Da LogP 1.81 TPSA 105.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)OCP(=O)(O)O)-c3c(sc(n3)N)C2`
2T5	3KC0	P09467	283.2 Da LogP 2.23 TPSA 79.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)OCP(=O)(O)O)-c3c(scn3)C2`
2T6	3KC1	P09467	326.3 Da LogP 1.33 TPSA 122.7	✓ Ro5	✓ Clean	`c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O`
870	2FIX	P09467	464.3 Da LogP 5.19 TPSA 107.5	1 viol.	✓ Clean	`COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4…`
93V	5PZQ	P09467	262.2 Da LogP 2.35 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O`
93Y	5PZS	P09467	551.5 Da LogP 3.23 TPSA 150.5	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O…`
947	5PZT	P09467	466.4 Da LogP 4.65 TPSA 88.2	✓ Ro5	✓ Clean	`CCc1cc(ccc1c2ccccc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br`
94D	5PZU	P09467	302.3 Da LogP 1.99 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O`
94G	5PZV	P09467	390.6 Da LogP 3.01 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)Br)Cl`
94J	5PZW	P09467	537.4 Da LogP 2.84 TPSA 150.5	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)…`
94S	5PZX	P09467	448.4 Da LogP 3.62 TPSA 97.4	✓ Ro5	✓ Clean	`CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br`
94V	5PZY	P09467	396.7 Da LogP 3.07 TPSA 88.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl`
94Y	5PZZ	P09467	431.1 Da LogP 3.72 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Cl`
95D	5Q00	P09467	488.3 Da LogP 1.77 TPSA 145.4	✓ Ro5	✓ Clean	`Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc…`
95G	5Q01	P09467	527.2 Da LogP 4.25 TPSA 115.2	1 viol.	✓ Clean	`Cn1c(c(c(n1)Cl)Cl)Oc2ccc(cc2)S(=O)(=O)NC(=O)Nc3…`
95J	5Q02	P09467	435.3 Da LogP 3.13 TPSA 114.2	✓ Ro5	✓ Clean	`c1cc(sc1c2ccon2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br`
95M	5Q03	P09467	424.4 Da LogP 3.68 TPSA 88.2	✓ Ro5	✓ Clean	`CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br`
95P	5Q04	P09467	481.6 Da LogP 3.89 TPSA 88.2	✓ Ro5	✓ Clean	`c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br`
95S	5Q05	P09467	440.4 Da LogP 2.97 TPSA 97.4	✓ Ro5	✓ Clean	`Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br`
95V	5Q06	P09467	459.4 Da LogP 3.85 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br`
95Y	5Q07	P09467	519.4 Da LogP 2.75 TPSA 109.9	1 viol.	✓ Clean	`Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOC…`
967	5Q08	P09467	418.3 Da LogP 3.63 TPSA 88.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br`
96A	5Q09	P09467	492.4 Da LogP 2.40 TPSA 152.5	✓ Ro5	✓ Clean	`Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)…`
96D	5Q0A	P09467	369.3 Da LogP 1.46 TPSA 134.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F`
96G	5Q0C	O00757	474.4 Da LogP 4.15 TPSA 97.4	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br`
96J	5Q0B	P09467	390.3 Da LogP 3.03 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br`
A37	2FHY	P09467	377.6 Da LogP 4.59 TPSA 72.2	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl`
A74	2FIE	P09467	480.3 Da LogP 5.01 TPSA 103.5	1 viol.	✓ Clean	`COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4…`
EUF	6LS5	P09467	227.4 Da LogP 4.06 TPSA 12.9	✓ Ro5	✓ Clean	`CCSSc1nc2ccccc2s1`
EW0	6LW2	P09467	500.0 Da LogP 4.71 TPSA 98.7	✓ Ro5	✓ Clean	`Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS(=O)(=O…`
FBP	7CVN	P09467	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…`
FDP	5Q0C	O00757	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)…`
GJO	7CVN	P09467	508.5 Da LogP 3.83 TPSA 160.5	1 viol.	✓ Clean	`CC(=O)Nc1cccc(c1)c2ccc(c3c2cc([nH]3)C(=O)NS(=O)…`
PO3	4HE2	O00757	79.0 Da LogP -1.64 TPSA 63.2	✓ Ro5	✓ Clean	`[O-][P-](=O)[O-]`
RO3	2WBB	P09467	376.3 Da LogP 2.15 TPSA 91.4	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)NC(=O)N=C2NC=C(S2)Br`
RO5	2WBD	P09467	390.3 Da LogP 2.98 TPSA 88.2	✓ Ro5	✓ Clean	`CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br`
RO8	2Y5L	P09467	396.7 Da LogP 2.49 TPSA 91.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)/N=C\2/NC=C(S2)Br`
TL	1FPK	P00636	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
CHEMBL1173125	P09467	9.00	524.5 Da LogP 2.43 TPSA 158.9	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(N)=O)c2c1-c1nc…`
CHEMBL1173126	P09467	8.70	538.6 Da LogP 2.69 TPSA 144.9	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NC)c2c1-c1n…`
CHEMBL462979	P09467	8.70	530.6 Da LogP 2.68 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O…`
CHEMBL597891	P09467	8.70	340.3 Da LogP 1.59 TPSA 108.8	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2`
CHEMBL597692	P09467	8.52	361.3 Da LogP 2.69 TPSA 105.4	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(-c2cncnc2)c2c1-c1ncsc1C2`
CHEMBL457189	P09467	8.40	565.5 Da LogP 3.62 TPSA 150.5	1 viol.	✓ Clean	`O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)…`
CHEMBL462978	P09467	8.40	571.5 Da LogP 3.37 TPSA 150.5	1 viol.	✓ Clean	`O=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)N…`
CHEMBL457400	P09467	8.30	524.7 Da LogP 2.93 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)…`
CHEMBL463183	P09467	8.22	530.6 Da LogP 2.68 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCc2cccc(CNC(=O)NS(=O)(=…`
CHEMBL1173572	P09467	8.10	495.5 Da LogP 3.63 TPSA 115.9	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C)c2c1-c1ncsc1C2…`
CHEMBL515042	P09467	8.10	538.7 Da LogP 3.32 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O…`
CHEMBL597282	P09467	8.10	297.3 Da LogP 2.54 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2`
CHEMBL597484	P09467	8.10	317.7 Da LogP 2.88 TPSA 79.7	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(Cl)c2c1-c1ncsc1C2`
CHEMBL592639	P09467	8.05	319.2 Da LogP 2.51 TPSA 79.7	✓ Ro5	✓ Clean	`O=P(O)(O)COc1cc(F)c(F)c2c1-c1ncsc1C2`
CHEMBL597691	P09467	8.05	360.3 Da LogP 3.29 TPSA 92.5	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(-c2cccnc2)c2c1-c1ncsc1C2`
CHEMBL605956	P09467	8.05	360.3 Da LogP 3.29 TPSA 92.5	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(-c2ccncc2)c2c1-c1ncsc1C2`
CHEMBL1096789	P09467	8.00	509.6 Da LogP 3.94 TPSA 115.9	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc…`
CHEMBL1172935	P09467	8.00	537.6 Da LogP 4.72 TPSA 115.8	1 viol.	✓ Clean	`Cc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C…`
CHEMBL1172936	P09467	8.00	481.5 Da LogP 3.17 TPSA 115.9	✓ Ro5	✓ Clean	`CCOC(=O)CNP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)NCC…`
CHEMBL1650184	P09467	8.00	328.3 Da LogP 2.84 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCCC2)s1`
CHEMBL259771	P09467	8.00	500.6 Da LogP 3.08 TPSA 145.8	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc…`
CHEMBL515524	P09467	8.00	587.6 Da LogP 3.05 TPSA 150.5	1 viol.	✓ Clean	`O=C(NCCSSCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(…`
CHEMBL609616	P09467	8.00	311.3 Da LogP 2.85 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1cc(OCP(=O)(O)O)c2c(c1C)Cc1scnc1-2`
CHEMBL1173571	P09467	7.96	594.7 Da LogP 4.10 TPSA 144.9	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NCC(C)(C)C)…`
CHEMBL1173636	P09467	7.96	509.6 Da LogP 3.89 TPSA 115.9	1 viol.	✓ Clean	`CCOC(=O)[C@H](C)NP(=O)(COc1ccc(CC)c2c1-c1ncsc1C…`
CHEMBL5271686	P09467	7.96	344.3 Da LogP 2.41 TPSA 126.7	✓ Ro5	✓ Clean	`CCCC(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL592391	P09467	7.96	311.3 Da LogP 2.79 TPSA 79.7	✓ Ro5	✓ Clean	`CCc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2`
CHEMBL1650181	P09467	7.92	316.3 Da LogP 2.38 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650209	P09467	7.92	372.3 Da LogP 3.61 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc3ccccc3c2)s1`
CHEMBL456154	P09467	7.92	506.6 Da LogP 1.76 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)…`
CHEMBL456978	P09467	7.92	510.6 Da LogP 2.54 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c…`
CHEMBL458056	P09467	7.92	546.7 Da LogP 2.36 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c…`
CHEMBL1650205	P09467	7.89	356.7 Da LogP 3.11 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(Cl)cc2)s1`
CHEMBL1650203	P09467	7.85	380.3 Da LogP 2.24 TPSA 135.9	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1`
CHEMBL456564	P09467	7.85	549.5 Da LogP 3.01 TPSA 150.5	1 viol.	✓ Clean	`O=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=…`
CHEMBL501816	P09467	7.85	318.2 Da LogP 0.96 TPSA 135.9	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL504104	P09467	7.85	322.3 Da LogP 2.46 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)s1`
CHEMBL1650198	P09467	7.82	380.3 Da LogP 2.15 TPSA 135.9	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C(=O)OCc2ccccc2)s1`
CHEMBL597483	P09467	7.82	301.2 Da LogP 2.37 TPSA 79.7	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(F)c2c1-c1ncsc1C2`
CHEMBL1649590	P09467	7.80	331.3 Da LogP 0.62 TPSA 122.0	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(N2CCOCC2)s1`
CHEMBL1650204	P09467	7.80	340.3 Da LogP 2.59 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(F)cc2)s1`
CHEMBL456155	P09467	7.80	577.5 Da LogP 3.48 TPSA 150.5	1 viol.	✓ Clean	`O=C(NC[C@H]1CC[C@H](CNC(=O)NS(=O)(=O)c2cccc(Cl)…`
CHEMBL509861	P09467	7.80	320.3 Da LogP 2.29 TPSA 109.6	✓ Ro5	✓ Clean	`CCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL456563	P09467	7.77	579.5 Da LogP 4.01 TPSA 150.5	1 viol.	✓ Clean	`O=C(NCCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O…`
CHEMBL1650186	P09467	7.75	328.3 Da LogP 2.52 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCC2)s1`
CHEMBL514722	P09467	7.75	514.7 Da LogP 1.71 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCSCCNC(=O)NS(=O)(=O)c2…`
CHEMBL1650182	P09467	7.72	300.3 Da LogP 2.06 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCC2)s1`
CHEMBL1650185	P09467	7.70	300.3 Da LogP 1.74 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CC2)s1`
CHEMBL1650179	P09467	7.68	368.4 Da LogP 3.18 TPSA 109.6	✓ Ro5	✓ Clean	`CSc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1`
CHEMBL1650183	P09467	7.68	314.3 Da LogP 2.45 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCC2)s1`
CHEMBL1650201	P09467	7.68	352.3 Da LogP 2.46 TPSA 118.8	✓ Ro5	✓ Clean	`COc1cccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)c1`
CHEMBL1650178	P09467	7.66	352.3 Da LogP 2.46 TPSA 118.8	✓ Ro5	✓ Clean	`COc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1`
CHEMBL456321	P09467	7.66	496.6 Da LogP 2.15 TPSA 150.5	✓ Ro5	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2…`
CHEMBL572208	P09467	7.66	312.3 Da LogP 2.35 TPSA 105.7	✓ Ro5	✓ Clean	`Nc1nc2c(s1)CCCc1ccc(OP(=O)(O)O)cc1-2`
CHEMBL1650194	P09467	7.62	320.3 Da LogP 2.29 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650195	P09467	7.62	334.4 Da LogP 2.68 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL4784789	P09467	7.62	330.3 Da LogP 2.02 TPSA 126.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL4755209	P09467	7.57	501.0 Da LogP 4.11 TPSA 111.6	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NC(=O)c2nc3c(Nc4cccc(OC)c4)ccc…`
CHEMBL1649997	P09467	7.55	288.3 Da LogP 1.91 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL455930	P09467	7.55	508.6 Da LogP 2.32 TPSA 150.5	1 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCC/C=C/CCNC(=O)NS(=O)(=…`
CHEMBL606385	P09467	7.55	359.3 Da LogP 3.90 TPSA 79.7	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(-c2ccccc2)c2c1-c1ncsc1C2`
CHEMBL4759496	P09467	7.54	522.0 Da LogP 2.50 TPSA 100.7	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)…`
CHEMBL1649996	P09467	7.52	288.3 Da LogP 1.74 TPSA 109.6	✓ Ro5	✓ Clean	`CCCc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL3218207	P09467	7.52	318.2 Da LogP 1.21 TPSA 139.8	✓ Ro5	✓ Clean	`CCSC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL590111	P09467	7.52	477.4 Da LogP 3.99 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)n…`
CHEMBL590359	P09467	7.52	438.4 Da LogP 3.98 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C`
CHEMBL1650206	P09467	7.50	364.3 Da LogP 2.66 TPSA 126.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1`
CHEMBL1650193	P09467	7.48	306.3 Da LogP 1.90 TPSA 109.6	✓ Ro5	✓ Clean	`CCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650208	P09467	7.47	398.4 Da LogP 4.12 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(-c3ccccc3)cc…`
CHEMBL3218224	P09467	7.42	302.2 Da LogP 0.50 TPSA 149.0	✓ Ro5	✓ Clean	`CCOC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650210	P09467	7.40	312.2 Da LogP 2.05 TPSA 122.7	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccco2)s1`
CHEMBL3218436	P09467	7.40	316.2 Da LogP 0.88 TPSA 149.0	✓ Ro5	✓ Clean	`CC(C)OC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL4784745	P09467	7.40	510.5 Da LogP 3.97 TPSA 141.8	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc…`
CHEMBL589863	P09467	7.40	454.4 Da LogP 3.36 TPSA 97.4	✓ Ro5	✓ Clean	`COCCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C`
CHEMBL590597	P09467	7.40	502.4 Da LogP 4.77 TPSA 97.4	1 viol.	✓ Clean	`COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)…`
CHEMBL591317	P09467	7.40	462.0 Da LogP 3.37 TPSA 117.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3…`
CHEMBL603871	P09467	7.40	360.3 Da LogP 3.29 TPSA 92.5	✓ Ro5	✓ Clean	`O=P(O)(O)COc1ccc(-c2ccccn2)c2c1-c1ncsc1C2`
CHEMBL1650207	P09467	7.39	400.4 Da LogP 1.86 TPSA 143.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)…`
CHEMBL1650200	P09467	7.37	352.3 Da LogP 2.46 TPSA 118.8	✓ Ro5	✓ Clean	`COc1ccccc1-c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650211	P09467	7.36	328.3 Da LogP 2.52 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2cccs2)s1`
CHEMBL568686	P09467	7.33	332.3 Da LogP 2.72 TPSA 96.4	✓ Ro5	✓ Clean	`Nc1nc2c(s1)CCc1ccc(C(F)(F)P(=O)(O)O)cc1-2`
CHEMBL1650191	P09467	7.30	325.1 Da LogP 1.55 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Br)s1`
CHEMBL590839	P09467	7.30	432.3 Da LogP 3.94 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1`
CHEMBL601691	P09467	7.30	503.4 Da LogP 4.16 TPSA 110.3	1 viol.	✓ Clean	`COc1cc(C)c(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc…`
CHEMBL570326	P09467	7.26	438.4 Da LogP 2.97 TPSA 117.8	✓ Ro5	✓ Clean	`CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC…`
CHEMBL570790	P09467	7.26	381.3 Da LogP 3.04 TPSA 114.5	✓ Ro5	✓ Clean	`CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)…`
CHEMBL4762728	P09467	7.25	495.0 Da LogP 4.57 TPSA 113.2	✓ Ro5	✓ Clean	`COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc…`
93S	P09467	7.24	567.5 Da LogP 2.47 TPSA 159.8	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=…`
CHEMBL1650180	P09467	7.24	328.2 Da LogP 1.89 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1`
CHEMBL1650187	P09467	7.23	342.4 Da LogP 2.91 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1`
CHEMBL4750118	P09467	7.23	537.6 Da LogP 3.92 TPSA 161.7	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(NC(C)=O)c…`
CHEMBL571017	P09467	7.22	393.4 Da LogP 3.35 TPSA 114.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(C3C…`
CHEMBL4763100	P09467	7.20	540.6 Da LogP 3.97 TPSA 151.0	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(OC)c4…`
CHEMBL4764972	P09467	7.20	545.0 Da LogP 4.62 TPSA 141.8	1 viol.	✓ Clean	`COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(Cl)c(OC)c4…`
CHEMBL3218223	P09467	7.17	288.2 Da LogP 0.11 TPSA 149.0	✓ Ro5	✓ Clean	`COC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1`
CHEMBL1650190	P09467	7.16	280.6 Da LogP 1.44 TPSA 109.6	✓ Ro5	✓ Clean	`Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cl)s1`
CHEMBL571872	P09467	7.16	443.8 Da LogP 4.04 TPSA 114.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC…`
CHEMBL589865	P09467	7.16	489.4 Da LogP 3.86 TPSA 110.3	✓ Ro5	✓ Clean	`COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)…`
CHEMBL593282	P09467	7.16	412.3 Da LogP 2.79 TPSA 97.4	✓ Ro5	✓ Clean	`COc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C`
CHEMBL605615	P09467	7.16	407.6 Da LogP 2.59 TPSA 108.4	✓ Ro5	✓ Clean	`CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C`

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
ZINC11680412	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC11680415	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC2939574	1.000	262.2 Da LogP 2.35 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1`
ZINC36241914	1.000	377.6 Da LogP 4.59 TPSA 72.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl`
ZINC3869914	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869915	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC3869916	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869917	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC4096694	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)…`
ZINC4228295	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O…`
ZINC6718477	1.000	302.3 Da LogP 1.99 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
ZINC98175388	1.000	390.6 Da LogP 3.01 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Nc1cc(Br)ccn1)NS(=O)(=O)c1ccc(Cl)cc1`
ZINC1875324694	0.895	304.4 Da LogP 2.18 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCc2ccccc2)c1`
ZINC100351924	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O`
ZINC12504372	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O`
ZINC138814335	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532531	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532847	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`
ZINC3869912	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3869919	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O`
ZINC4095539	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4096690	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O`
ZINC56874962	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`
ZINC12494841	0.703	290.2 Da LogP -3.74 TPSA 177.1	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[…`
ZINC199142139	0.703	290.2 Da LogP -3.74 TPSA 177.1	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)…`
ZINC257392909	0.703	290.2 Da LogP -3.74 TPSA 177.1	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[…`
ZINC257392910	0.703	290.2 Da LogP -3.74 TPSA 177.1	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[…`
ZINC257392911	0.703	290.2 Da LogP -3.74 TPSA 177.1	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)…`
ZINC4945963	0.703	482.6 Da LogP 1.92 TPSA 150.5	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC19093899	0.689	246.4 Da LogP 3.96 TPSA 38.9	✓ Ro5	✓ Clean	`CCCc1sc(N)nc1-c1cc(C)ccc1C`
ZINC174522	0.674	232.3 Da LogP 2.50 TPSA 48.1	✓ Ro5	✓ Clean	`COc1ccc2c(c1)-c1nc(N)sc1CC2`
ZINC448157	0.667	290.3 Da LogP 2.53 TPSA 75.0	✓ Ro5	✓ Clean	`COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC`
ZINC79045526	0.661	484.6 Da LogP 3.20 TPSA 128.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)NP(N[C@@H](C)C(=O)OCC)c1ccc(-c2…`
ZINC85385840	0.657	232.2 Da LogP 2.34 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(O)c1coc(-c2ccccc2)c1C(=O)O`
ZINC400093	0.655	243.4 Da LogP 4.45 TPSA 12.9	✓ Ro5	✓ Clean	`c1ccc(Sc2nc3ccccc3s2)cc1`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC12544769	0.646	357.2 Da LogP 4.24 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1nc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2o1`
ZINC1875324571	0.644	316.8 Da LogP 2.52 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(NCC1CCCC1)NS(=O)(=O)c1cccc(Cl)c1`
ZINC29723225	0.644	333.8 Da LogP 1.72 TPSA 87.3	✓ Ro5	✓ Clean	`CCCCNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1`
ZINC43127517	0.642	330.3 Da LogP 2.02 TPSA 126.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1`
ZINC1447137	0.633	217.3 Da LogP 3.61 TPSA 12.9	✓ Ro5	✓ Clean	`FC(F)Sc1nc2ccccc2s1`
ZINC1736309	0.633	223.4 Da LogP 4.19 TPSA 12.9	✓ Ro5	✓ Clean	`CC(C)(C)Sc1nc2ccccc2s1`
ZINC12890045	0.632	326.1 Da LogP -3.03 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@H](O)[C…`
ZINC12890051	0.632	326.1 Da LogP -3.03 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@H](O)[C…`
ZINC12890057	0.632	326.1 Da LogP -3.03 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@@H](O)[…`
ZINC3882070	0.632	326.1 Da LogP -3.03 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@@H](O)[…`
ZINC1875328510	0.630	296.4 Da LogP 2.17 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCC2CCCC2)c1`

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.