Protein profile

KP13_01432

Dihydropteroate synthase type-2

Genome: KpKP13

Gene: AHE47399.1 sulII Structure source: AlphaFold + ColabFold UniProt A0A0H3GZK9

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Amino acids 271

Annotations 9

Features 18

PDB binders 22

Druggability 0.8

Overview

Basic information about this protein and its source genome.

Accession: KP13_01432
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47399.1 sulII
Status: annotated
Amino acids: 271
Structure source: AlphaFold + ColabFold

2.5.1.15

GO:0042558 The chemical reactions and pathways involving any compound containing pteridine (pyrazino(2,3-dipyrimidine)), e.g. pteroic acid, xanthopterin and folic acid. GO:0004156 Catalysis of the reaction: 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate + 4-aminobenzoate = diphosphate + dihydropteroate. GO:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives. GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.43

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 0.8

Structure A0A0H3GZK9

Pocket Pocket 1

P2Rank 0.921

Structure A0A0H3GZK9

Pocket Pocket 1

ColabFold model

FPocket 0.536 · Pocket 1

P2Rank 0.905 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 19 / 4744 genomes with a hit

Normalized 0.004

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)

2.5.1.15

Gene Ontology (GO)

GO:0042558 The chemical reactions and pathways involving any compound containing pteridine (pyrazino(2,3-dipyrimidine)), e.g. pteroic acid, xanthopterin and folic acid.
GO:0004156 Catalysis of the reaction: 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate + 4-aminobenzoate = diphosphate + dihydropteroate.
GO:0009396 The chemical reactions and pathways resulting in the formation of folic acid and its derivatives.
GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.
GO:0046656 The chemical reactions and pathways resulting in the formation of folic acid, pteroylglutamic acid.
GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
5	259	ProSiteProfiles	PS50972	Pterin-binding domain profile.
5	259	InterPro	IPR000489	Pterin-binding domain
7	262	CDD	cd00739	DHPS
7	262	InterPro	IPR006390	Dihydropteroate synthase domain
7	263	NCBIfam	TIGR01496	dihydropteroate synthase
7	263	InterPro	IPR006390	Dihydropteroate synthase domain
7	22	ProSitePatterns	PS00792	Dihydropteroate synthase signature 1.
7	22	InterPro	IPR000489	Pterin-binding domain
1	271	Gene3D	G3DSA:3.20.20.20	-
1	271	InterPro	IPR011005	Dihydropteroate synthase-like
8	249	Pfam	PF00809	Pterin binding enzyme
8	249	InterPro	IPR000489	Pterin-binding domain
3	266	SUPERFAMILY	SSF51717	Dihydropteroate synthetase-like
3	266	InterPro	IPR011005	Dihydropteroate synthase-like
41	54	ProSitePatterns	PS00793	Dihydropteroate synthase signature 2.
41	54	InterPro	IPR000489	Pterin-binding domain
6	266	PANTHER	PTHR20941	FOLATE SYNTHESIS PROTEINS
6	266	InterPro	IPR045031	Dihydropteroate synthase

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_A0A0H3GZK9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01432	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
1				0.8

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				19.7	0.843

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				0.536

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				17.63	0.806

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.

98 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
08D	3TZF	A0A2S9PLG4	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N`
22D	6OFW	D2UDM3	312.3 Da LogP 0.61 TPSA 146.9	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N`
2PH	1AJ2	P0AC13	355.1 Da LogP -0.92 TPSA 209.4	1 viol.	✓ Clean	`C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(…`
5RU	5U12	P0AC13	291.3 Da LogP 1.66 TPSA 100.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)NC(=N3)N)F`
6GU	6Q62	D2UDM3	169.6 Da LogP 0.59 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(nc(n2)N)Cl`
6MB	5JQ9	A0A2S9PLG4	442.5 Da LogP 1.31 TPSA 181.8	✓ Ro5	✓ Clean	`Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(=O)…`
78H	2Y5S	B4E5F5	314.3 Da LogP 0.66 TPSA 145.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N`
7PJ	5U0Y	P0AC13	241.2 Da LogP -0.59 TPSA 137.7	✓ Ro5	✓ Clean	`C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N`
7PM	5U0Z	P0AC13	317.3 Da LogP 1.15 TPSA 137.7	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)O)Sc2[nH]c3c(n2)C(=O)NC(=N…`
7PS	5U11	P0AC13	254.3 Da LogP -0.93 TPSA 129.5	✓ Ro5	✓ Clean	`CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N`
7PV	5U14	P0AC13	366.4 Da LogP 0.21 TPSA 160.6	✓ Ro5	✓ Clean	`c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O…`
7VJ	5U0V	P0AC13	169.1 Da LogP -0.21 TPSA 113.2	✓ Ro5	✓ Clean	`CNC1=C(C(=O)NC(=N1)N)N=O`
8Y4	5V79	P0AC13	330.4 Da LogP 0.97 TPSA 118.7	✓ Ro5	✓ Clean	`Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N`
8Y7	5V7A	P0AC13	255.3 Da LogP -0.58 TPSA 126.9	✓ Ro5	✓ Clean	`Cn1c2c(nc1SCC(=O)O)C(=O)NC(=N2)N`
9MG	5U0W	P0AC13	165.2 Da LogP -0.35 TPSA 89.8	✓ Ro5	✓ Clean	`Cn1cnc2c1nc(nc2O)N`
HH2	2DZB	Q5SLV2	353.1 Da LogP -0.98 TPSA 210.8	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O`
ICB	6Q62	D2UDM3	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)O`
PAB	3TYZ	A0A2S9PLG4	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)N`
PH2	1AJ0	P0AC13	195.2 Da LogP -1.16 TPSA 116.4	✓ Ro5	✓ Clean	`C1C(=NC2=C(N1)N=C(NC2=O)N)CO`
POP	3TYZ	A0A2S9PLG4	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
XHP	3TYZ	A0A2S9PLG4	177.2 Da LogP -1.88 TPSA 96.5	✓ Ro5	✓ Clean	`C=C1CN=C2C(=N1)C(=O)NC(=N2)N`
YH5	5U13	P0AC13	331.4 Da LogP 1.21 TPSA 126.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N`

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
CHEMBL158543	P0AC13	6.22	458.5 Da LogP 3.15 TPSA 168.9	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2ccc(OCCCNc3nc(N)nc(O)c3N=O)c…`
CHEMBL159139	P0AC13	6.16	349.3 Da LogP 2.06 TPSA 141.2	✓ Ro5	✓ Clean	`COc1cc(OC)cc(OCCCNc2nc(N)nc(O)c2N=O)c1`
CHEMBL159048	P0AC13	6.00	334.3 Da LogP 1.95 TPSA 165.9	✓ Ro5	✓ Clean	`Nc1nc(O)c(N=O)c(NCCCOc2ccc([N+](=O)[O-])cc2)n1`
CHEMBL422884	P0AC13	6.00	323.7 Da LogP 2.70 TPSA 122.7	✓ Ro5	✓ Clean	`Nc1nc(O)c(N=O)c(NCCCOc2ccc(Cl)cc2)n1`
CHEMBL1109	P0AC13	—	314.4 Da LogP 2.26 TPSA 90.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1`
CHEMBL1191	P0AC13	—	270.3 Da LogP 1.23 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1`
CHEMBL1200321	P0AC13	—	372.4 Da LogP 0.24 TPSA 150.7	✓ Ro5	✓ Clean	`Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO`
CHEMBL1200351	P0AC13	—	272.3 Da LogP -1.54 TPSA 100.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+]`
CHEMBL1200359	P0AC13	—	280.3 Da LogP 0.87 TPSA 107.2	✓ Ro5	✓ Clean	`COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1`
CHEMBL1200910	P0AC13	—	309.3 Da LogP 1.62 TPSA 106.5	✓ Ro5	✓ Clean	`CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1`
CHEMBL1201161	P0AC13	—	246.3 Da LogP -0.12 TPSA 123.5	✓ Ro5	✓ Clean	`CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1`
CHEMBL1382627	P0AC13	—	357.1 Da LogP 1.45 TPSA 100.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]`
CHEMBL1525826	P0AC13	—	280.3 Da LogP 0.87 TPSA 107.2	✓ Ro5	✓ Clean	`COc1nccnc1NS(=O)(=O)c1ccc(N)cc1`
CHEMBL1723241	P0AC13	—	254.2 Da LogP -2.94 TPSA 122.8	✓ Ro5	✓ Clean	`CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+]`
CHEMBL2107253	P0AC13	—	332.3 Da LogP -1.53 TPSA 118.5	✓ Ro5	✓ Clean	`COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]`
CHEMBL268869	P0AC13	—	280.3 Da LogP 0.87 TPSA 107.2	✓ Ro5	✓ Clean	`COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1`
CHEMBL438	P0AC13	—	264.3 Da LogP 1.17 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1`
CHEMBL439	P0AC13	—	250.3 Da LogP 0.86 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1`
CHEMBL446	P0AC13	—	278.3 Da LogP 1.48 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1`
CHEMBL453	P0AC13	—	267.3 Da LogP 1.67 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C`
CHEMBL455	P0AC13	—	214.2 Da LogP 0.09 TPSA 89.3	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccc(N)cc1`
CHEMBL58061	P0AC13	—	543.6 Da LogP 2.62 TPSA 203.7	2 viol.	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cc1cc(NS(=O)(=O…`
CHEMBL62193	P0AC13	—	310.3 Da LogP 0.88 TPSA 116.4	✓ Ro5	✓ Clean	`COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1`
SAN	P0AC13	—	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1N)S(=O)(=O)N`
SFY	P0AC13	—	249.3 Da LogP 1.46 TPSA 85.1	✓ Ro5	✓ Clean	`c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N`
YTZ	P0AC13	—	255.3 Da LogP 1.53 TPSA 85.1	✓ Ro5	✓ Clean	`c1cc(ccc1N)S(=O)(=O)Nc2nccs2`

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
ZINC89763	1.000	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1`
ZINC77270915	0.889	408.5 Da LogP 2.17 TPSA 144.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2…`
ZINC1245666585	0.850	289.3 Da LogP 4.30 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC1746121	0.850	213.2 Da LogP 2.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC22018837	0.850	241.2 Da LogP 2.20 TPSA 80.4	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC4823107	0.824	328.3 Da LogP 1.05 TPSA 145.5	✓ Ro5	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)O)cc1)CN2`
ZINC90951	0.771	252.3 Da LogP 2.09 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1`
ZINC12970896	0.765	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1`
ZINC74936874	0.750	316.4 Da LogP 1.19 TPSA 106.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)no1`
ZINC100412109	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(/N=N\c2ccc(C(=O)O)cc2)cc1`
ZINC113407075	0.739	237.3 Da LogP 2.37 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1`
ZINC127654	0.739	229.2 Da LogP 2.76 TPSA 72.5	✓ Ro5	Alert	`Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC1628139	0.739	239.3 Da LogP 3.14 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1`
ZINC17285708	0.739	239.3 Da LogP 3.14 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(/C=C\c2ccc(C(=O)O)cc2)cc1`
ZINC17322332	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(N=Nc2ccc(C(=O)O)cc2)cc1`
ZINC1750451	0.739	227.3 Da LogP 2.56 TPSA 63.3	✓ Ro5	Alert	`Nc1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC4707411	0.739	241.3 Da LogP 3.38 TPSA 88.0	✓ Ro5	Alert	`Nc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC337275669	0.737	299.7 Da LogP 1.94 TPSA 81.2	✓ Ro5	✓ Clean	`COc1cnc(NS(=O)(=O)c2ccc(Cl)cc2)nc1`
ZINC6416056	0.737	280.3 Da LogP 2.91 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1`
ZINC6699602	0.737	283.7 Da LogP 2.24 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1`
ZINC116196	0.730	256.3 Da LogP 1.92 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(F)cc2)no1`
ZINC2865400	0.730	249.3 Da LogP 1.59 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1ccnc(NS(=O)(=O)c2ccccc2)n1`
ZINC31021	0.730	317.2 Da LogP 2.55 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)no1`
ZINC35354342	0.730	270.3 Da LogP 1.23 TPSA 97.1	✓ Ro5	✓ Clean	`NNc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC90945	0.730	272.7 Da LogP 2.44 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1`
ZINC1641309	0.722	256.3 Da LogP 1.65 TPSA 79.3	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(O)cc1`
ZINC1739302	0.722	274.8 Da LogP 2.60 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1`
ZINC191309	0.722	238.3 Da LogP 1.78 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccccc2)no1`
ZINC29871	0.722	319.2 Da LogP 2.71 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(Br)cc1`
ZINC39783	0.722	258.3 Da LogP 2.08 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(F)cc1`
ZINC65554816	0.722	318.4 Da LogP 1.35 TPSA 93.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC682328	0.722	366.2 Da LogP 2.55 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(I)cc1`
ZINC4228265	0.721	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC…`
ZINC4517559	0.721	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@H](CCC(…`
ZINC17007771	0.718	277.3 Da LogP 2.15 TPSA 72.0	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1`
ZINC22223556	0.718	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2cccc(N)c2)no1`
ZINC12477663	0.714	240.3 Da LogP 1.94 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccccc1`
ZINC1655995	0.711	269.4 Da LogP 1.40 TPSA 85.1	✓ Ro5	✓ Clean	`NCc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC4775653	0.711	267.3 Da LogP 2.43 TPSA 87.2	✓ Ro5	✓ Clean	`N#[N+]c1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC68374	0.711	268.3 Da LogP 1.79 TPSA 81.4	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1`
ZINC91187	0.711	294.4 Da LogP 3.08 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1`
ZINC142395	0.700	221.3 Da LogP 3.40 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cc2ccccc2[nH]1`
ZINC29133	0.700	235.3 Da LogP 1.28 TPSA 72.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ncccn1)c1ccccc1`
ZINC11851268	0.692	255.3 Da LogP 1.53 TPSA 85.1	✓ Ro5	✓ Clean	`Nc1cccc(S(=O)(=O)Nc2nccs2)c1`
ZINC15230922	0.692	474.6 Da LogP 1.39 TPSA 165.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncc…`
ZINC1640621	0.692	269.3 Da LogP 1.58 TPSA 104.5	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1`
ZINC3330429	0.692	331.4 Da LogP 1.16 TPSA 118.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)no1`
ZINC806129	0.692	314.4 Da LogP 3.45 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)no1`
ZINC95629675	0.690	310.3 Da LogP 1.19 TPSA 124.3	✓ Ro5	✓ Clean	`COc1nccnc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC12410495	0.690	213.3 Da LogP 0.82 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccc(C)cc1`

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.