Protein profile

VK055_2839

fructose-1-6-bisphosphatase family protein

Genome: KpATCC43816

Gene: AIK81428.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMG0

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Amino acids 332

Annotations 12

Features 33

PDB binders 35

Druggability 0.227

Overview

Basic information about this protein and its source genome.

Accession: VK055_2839
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81428.1
Status: annotated
Amino acids: 332
Structure source: AlphaFold + ColabFold

3.1.3.11

GO:0042578 Catalysis of the reaction: RPO-R' + H2O = RPOOH + R'H. This reaction is the hydrolysis of any phosphoric ester bond, any ester formed from orthophosphoric acid, O=P(OH)3. GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate. 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:0042132 Catalysis of the reaction: D-fructose 1,6-bisphosphate + H2O = D-fructose 6-phosphate + phosphate. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0000287 Binding to a magnesium (Mg) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.905
Human E-value: 1.2e-31
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 70.571
DEG E-value: 2.43e-176
Localization: Cytoplasmic
ColabFold pLDDT: 94.95

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 0.227

Structure A0A0H3GMG0

Pocket Pocket 7

P2Rank 0.924

Structure A0A0H3GMG0

Pocket Pocket 1

ColabFold model

FPocket 0.197 · Pocket 4

P2Rank 0.915 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 184 / 4744 genomes with a hit

Normalized 0.039

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

3.1.3.11

Gene Ontology (GO)

GO:0042578 Catalysis of the reaction: RPO-R' + H2O = RPOOH + R'H. This reaction is the hydrolysis of any phosphoric ester bond, any ester formed from orthophosphoric acid, O=P(OH)3.
GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.
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:0042132 Catalysis of the reaction: D-fructose 1,6-bisphosphate + H2O = D-fructose 6-phosphate + phosphate.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
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:0005986 The chemical reactions and pathways resulting in the formation of sucrose, the disaccharide fructofuranosyl-glucopyranoside.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
8	326	CDD	cd00354	FBPase
8	326	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
2	326	SUPERFAMILY	SSF56655	Carbohydrate phosphatase
2	328	Hamap	MF_01855	Fructose-1,6-bisphosphatase class 1 [fbp].
2	328	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
1	193	FunFam	G3DSA:3.30.540.10:FF:000002	Fructose-1,6-bisphosphatase class 1
195	332	Gene3D	G3DSA:3.40.190.80	-
268	280	ProSitePatterns	PS00124	Fructose-1-6-bisphosphatase active site.
268	280	InterPro	IPR020548	Fructose-1,6-bisphosphatase, active site
1	330	PIRSF	PIRSF000904	FBPtase_SBPase
1	330	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
177	200	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
177	200	InterPro	IPR028343	Fructose-1,6-bisphosphatase
302	327	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
302	327	InterPro	IPR028343	Fructose-1,6-bisphosphatase
27	54	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
27	54	InterPro	IPR028343	Fructose-1,6-bisphosphatase
64	90	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
64	90	InterPro	IPR028343	Fructose-1,6-bisphosphatase
146	169	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
146	169	InterPro	IPR028343	Fructose-1,6-bisphosphatase
203	230	PRINTS	PR00115	Fructose-1,6-bisphosphatase signature
203	230	InterPro	IPR028343	Fructose-1,6-bisphosphatase
2	192	Pfam	PF00316	Fructose-1-6-bisphosphatase, N-terminal domain
2	192	InterPro	IPR033391	Fructose-1-6-bisphosphatase class I, N-terminal
1	330	PIRSF	PIRSF500210	FBPtase
1	330	InterPro	IPR028343	Fructose-1,6-bisphosphatase
195	330	FunFam	G3DSA:3.40.190.80:FF:000001	Fructose-1,6-bisphosphatase class 1
1	327	PANTHER	PTHR11556	FRUCTOSE-1,6-BISPHOSPHATASE-RELATED
1	327	InterPro	IPR000146	Fructose-1,6-bisphosphatase class 1
197	326	Pfam	PF18913	Fructose-1-6-bisphosphatase, C-terminal domain
197	326	InterPro	IPR044015	Fructose-1-6-bisphosphatase class 1, C-terminal
1	193	Gene3D	G3DSA:3.30.540.10	-

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_A0A0H3GMG0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2839	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
7				0.227
9				0.218

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	19.49	0.84
2	1.59	0.025
3	0.92	0.004

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	19.63	0.842
2	1.7	0.029
3	1.09	0.007
4	0.89	0.004

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.

185 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…`
93S	5PZR	P09467	567.5 Da LogP 2.47 TPSA 159.8	1 viol.	✓ Clean	`c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=…`
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…`
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`
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`
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)…`
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)…`
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+]`
YCU	2Y5K	P09467	457.5 Da LogP 1.91 TPSA 147.8	✓ Ro5	✓ Clean	`Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)…`

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`
94D	P09467	8.00	302.3 Da LogP 1.99 TPSA 109.6	✓ Ro5	✓ Clean	`CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O`
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…`
EW0	P09467	7.28	500.0 Da LogP 4.71 TPSA 98.7	✓ Ro5	✓ Clean	`Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS(=O)(=O…`
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…`
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`
CHEMBL4760200	P09467	7.16	553.9 Da LogP 5.60 TPSA 98.7	2 viol.	✓ Clean	`COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(…`
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…`
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)…`
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…`
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`
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`
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)[…`
ZINC1875325939	0.630	330.8 Da LogP 2.91 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(NCC1CCCCC1)NS(=O)(=O)c1cccc(Cl)c1`
ZINC1875328510	0.630	296.4 Da LogP 2.17 TPSA 75.3	✓ Ro5	✓ Clean	`Cc1cccc(S(=O)(=O)NC(=O)NCC2CCCC2)c1`
ZINC252484661	0.628	318.8 Da LogP 2.91 TPSA 75.3	✓ Ro5	✓ Clean	`CCCCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1`
ZINC2695497	0.625	207.3 Da LogP 3.57 TPSA 12.9	✓ Ro5	✓ Clean	`C=CCSc1nc2ccccc2s1`
ZINC143015592	0.619	310.8 Da LogP 2.85 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1`
ZINC33504348	0.614	311.6 Da LogP 3.75 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Nc1cc(Br)ccn1)c1ccc(Cl)cc1`
ZINC40497370	0.614	290.8 Da LogP 1.14 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)NCCCNS(=O)(=O)c1cccc(Cl)c1`
ZINC65447524	0.614	291.8 Da LogP 0.55 TPSA 87.3	✓ Ro5	✓ Clean	`CNC(=O)NCCNS(=O)(=O)c1cccc(Cl)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.