Protein profile

KP13_01109

Dihydropteroate synthase

Genome: KpKP13

Gene: folP AHE42497.1 Structure source: Experimental + ColabFold UniProt A6TEJ6

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Amino acids 265

Annotations 4

Features 17

PDB binders 49

Druggability 0.307

Overview

Basic information about this protein and its source genome.

Accession: KP13_01109
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: folP AHE42497.1
Status: annotated
Amino acids: 265
Structure source: Experimental + ColabFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 89.434
DEG E-value: 3.8400000000000004e-179
Localization: Cytoplasmic
ColabFold pLDDT: 94.95

Selected Druggability evidence

PDB experimental structure

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 0.307

Structure 5UMG

Pocket Pocket 3

P2Rank 0.418

Structure 5UMG

Pocket Pocket 1

ColabFold model

FPocket 0.968 · Pocket 3

P2Rank 0.855 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 219 / 4744 genomes with a hit

Normalized 0.046

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

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.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	254	NCBIfam	TIGR01496	dihydropteroate synthase
1	254	InterPro	IPR006390	Dihydropteroate synthase domain
1	256	PANTHER	PTHR20941	FOLATE SYNTHESIS PROTEINS
1	256	InterPro	IPR045031	Dihydropteroate synthase
1	253	CDD	cd00739	DHPS
1	253	InterPro	IPR006390	Dihydropteroate synthase domain
1	250	ProSiteProfiles	PS50972	Pterin-binding domain profile.
1	250	InterPro	IPR000489	Pterin-binding domain
1	256	SUPERFAMILY	SSF51717	Dihydropteroate synthetase-like
1	256	InterPro	IPR011005	Dihydropteroate synthase-like
1	261	FunFam	G3DSA:3.20.20.20:FF:000004	Dihydropteroate synthase
34	47	ProSitePatterns	PS00793	Dihydropteroate synthase signature 2.
34	47	InterPro	IPR000489	Pterin-binding domain
1	240	Pfam	PF00809	Pterin binding enzyme
1	240	InterPro	IPR000489	Pterin-binding domain
1	265	Gene3D	G3DSA:3.20.20.20	-
1	265	InterPro	IPR011005	Dihydropteroate synthase-like

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5UMG	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold KP13_01109	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
20				0.307

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	10.46	0.562
2	7.88	0.418
3	0.84	0.003

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				0.968
4				0.343

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	16.7	0.785
2	2.17	0.051
3	1.7	0.03

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.

124 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`
0HY	4D8A	Q81VW8	279.3 Da LogP -0.74 TPSA 143.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N`
0J2	4D8Z	Q81VW8	265.2 Da LogP -0.83 TPSA 154.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N`
0J4	4DAF	Q81VW8	251.2 Da LogP -1.22 TPSA 154.8	✓ Ro5	✓ Clean	`C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O`
0J5	4DAI	Q81VW8	237.2 Da LogP -1.78 TPSA 154.8	✓ Ro5	✓ Clean	`C(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O`
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`
2O6	4NHV	Q81VW8	202.1 Da LogP 2.43 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc2c(cc1C(F)(F)F)c(no2)N`
2O8	4NIL	Q81VW8	221.2 Da LogP 2.40 TPSA 43.1	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)N)SC(F)(F)F`
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`
680	1TX2	Q81VW8	185.1 Da LogP -0.70 TPSA 126.9	✓ Ro5	✓ Clean	`CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]`
6DH	4NIR	Q81VW8	244.2 Da LogP 2.51 TPSA 48.9	✓ Ro5	✓ Clean	`c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO`
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	3TYA	Q81VW8	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`
B52	3H21	Q81VW8	265.2 Da LogP -1.21 TPSA 144.0	✓ Ro5	✓ Clean	`C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O`
B53	3H22	Q81VW8	155.1 Da LogP -0.67 TPSA 127.2	✓ Ro5	✓ Clean	`C1(=C(N=C(NC1=O)N)N)N=O`
B54	3H23	Q81VW8	333.3 Da LogP 1.33 TPSA 159.8	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)N=O`
B55	3H24	Q81VW8	183.2 Da LogP -0.48 TPSA 100.5	✓ Ro5	✓ Clean	`c12c([nH]c(n1)S)N=C(NC2=O)N`
B56	3H26	Q81VW8	223.2 Da LogP -1.04 TPSA 124.7	✓ Ro5	✓ Clean	`CN1CC(=NC2=C1N=C(NC2=O)N)C(=O)O`
B57	3H2A	Q81VW8	171.1 Da LogP -1.16 TPSA 140.9	✓ Ro5	✓ Clean	`C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]`
B58	3H2C	Q81VW8	150.1 Da LogP -0.48 TPSA 106.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(nnc2N)N`
B59	3H2E	Q81VW8	236.2 Da LogP -1.87 TPSA 106.8	✓ Ro5	✓ Clean	`CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O`
B60	3H2F	Q81VW8	179.2 Da LogP -0.50 TPSA 87.4	✓ Ro5	✓ Clean	`CN1CC=NC2=C1N=C(NC2=O)N`
B61	3H2M	Q81VW8	251.3 Da LogP 0.04 TPSA 107.6	✓ Ro5	✓ Clean	`CC(C)(CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O`
B62	3H2N	Q81VW8	181.2 Da LogP -0.42 TPSA 95.8	✓ Ro5	✓ Clean	`C[C@@H]1CNC2=C(N1)C(=O)NC(=N2)N`
B63	3H2O	Q81VW8	328.3 Da LogP 1.05 TPSA 145.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N`
HH2	1TWW	Q81VW8	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	6DAY	D2UDM3	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`
PHB	3TYB	Q81VW8	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)O`
PMM	1TWZ	Q81VW8	273.1 Da LogP -1.10 TPSA 164.3	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)O`
POP	3TYD	Q81VW8	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
SAN	1AJ0	P0AC13	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1N)S(=O)(=O)N`
XHP	3TYB	Q81VW8	177.2 Da LogP -1.88 TPSA 96.5	✓ Ro5	✓ Clean	`C=C1CN=C2C(=N1)C(=O)NC(=N2)N`
XTZ	3TYE	Q81VW8	432.5 Da LogP 1.22 TPSA 167.2	✓ Ro5	✓ Clean	`c1cc(ccc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)Nc…`
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`
Z13	4NL1	Q81VW8	331.3 Da LogP 5.34 TPSA 12.4	1 viol.	✓ Clean	`c1cc(ccc1CN=Cc2ccc(cc2)C(F)(F)F)C(F)(F)F`
Z17	4D9P	Q81VW8	279.3 Da LogP -0.82 TPSA 144.0	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C`
Z25	4DB7	Q81VW8	251.2 Da LogP -1.39 TPSA 154.8	✓ Ro5	✓ Clean	`C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)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`
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
ZINC121458	1.000	255.3 Da LogP 1.53 TPSA 85.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC3306788	1.000	221.2 Da LogP 2.40 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(SC(F)(F)F)cc1`
ZINC39470954	1.000	202.1 Da LogP 2.43 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1noc2ccc(C(F)(F)F)cc12`
ZINC5502659	1.000	223.2 Da LogP -1.04 TPSA 124.7	✓ Ro5	✓ Clean	`CN1CC(C(=O)O)=Nc2c1nc(N)[nH]c2=O`
ZINC89763	1.000	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1`
ZINC389804	0.842	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(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`
ZINC4243182	0.795	244.2 Da LogP 2.51 TPSA 48.9	✓ Ro5	✓ Clean	`OCCCc1nc2cc(C(F)(F)F)ccc2[nH]1`
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`
ZINC39075364	0.750	202.1 Da LogP 2.43 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1noc2cc(C(F)(F)F)ccc12`
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`
ZINC116196	0.730	256.3 Da LogP 1.92 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(F)cc2)no1`
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`
ZINC33246180	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC3896282	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC392302	0.727	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(O)cc2)cc1`
ZINC7948924	0.727	340.3 Da LogP 3.65 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)cc1`
ZINC1641309	0.722	256.3 Da LogP 1.65 TPSA 79.3	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(O)cc1`
ZINC1662550	0.722	254.3 Da LogP 2.25 TPSA 59.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2nccs2)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(…`
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`
ZINC156436	0.704	222.2 Da LogP 3.00 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(SC(F)(F)F)cc1`
ZINC142395	0.700	221.3 Da LogP 3.40 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cc2ccccc2[nH]1`
ZINC289893	0.696	278.3 Da LogP 1.92 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
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`
ZINC12410495	0.690	213.3 Da LogP 0.82 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccc(C)cc1`
ZINC1710961	0.684	240.3 Da LogP 1.92 TPSA 86.2	✓ Ro5	Alert	`Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1`
ZINC6706484	0.684	266.3 Da LogP 2.40 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(C)c(C)c2)no1`
ZINC73313	0.684	296.4 Da LogP 3.24 TPSA 59.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC337307089	0.683	333.3 Da LogP 2.30 TPSA 81.2	✓ Ro5	✓ Clean	`COc1cnc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1`
ZINC2560223	0.679	220.2 Da LogP 3.50 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(SC(F)(F)F)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.