Protein profile

KP13_00717

Peptidyl-prolyl cis-trans isomerase A

Genome: KpKP13

Gene: AHE42335.1 ppiA Structure source: AlphaFold + ColabFold UniProt A0A0H3GWQ5

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Amino acids 189

Annotations 5

Features 27

PDB binders 40

Druggability 0.631

Overview

Basic information about this protein and its source genome.

Accession: KP13_00717
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42335.1 ppiA
Status: annotated
Amino acids: 189
Structure source: AlphaFold + ColabFold

5.2.1.8

GO:0000413 The modification of a protein by cis-trans isomerization of a proline residue. GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0). GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.231
Human E-value: 2.78e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 55.901
DEG E-value: 5.24e-62
Localization: Periplasmic
ColabFold pLDDT: 92.14

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 0.631

Structure A0A0H3GWQ5

Pocket Pocket 2

P2Rank 0.166

Structure A0A0H3GWQ5

Pocket Pocket 1

ColabFold model

FPocket 0.199 · Pocket 2

P2Rank 0.141 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 334 / 4744 genomes with a hit

Normalized 0.07

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0000413 The modification of a protein by cis-trans isomerization of a proline residue.
GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).
GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
24	189	Gene3D	G3DSA:2.40.100.10	-
24	189	InterPro	IPR029000	Cyclophilin-like domain superfamily
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	189	FunFam	G3DSA:2.40.100.10:FF:000006	Peptidyl-prolyl cis-trans isomerase
24	187	PANTHER	PTHR43246	PEPTIDYL-PROLYL CIS-TRANS ISOMERASE CYP38, CHLOROPLASTIC
24	187	InterPro	IPR044665	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, E. coli cyclophilin A-like
30	187	Pfam	PF00160	Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD
30	187	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
64	81	ProSitePatterns	PS00170	Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature.
64	81	InterPro	IPR020892	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
34	187	ProSiteProfiles	PS50072	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile.
34	187	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
31	185	CDD	cd01920	cyclophilin_EcCYP_like
24	189	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
25	188	SUPERFAMILY	SSF50891	Cyclophilin-like
25	188	InterPro	IPR029000	Cyclophilin-like domain superfamily
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
69	81	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
69	81	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
43	58	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
43	58	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
143	158	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
143	158	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
6	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

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_A0A0H3GWQ5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00717	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
2				0.631

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				3.55	0.131

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				3.54	0.131

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
76X	5LUD	P62937	109.1 Da LogP 0.25 TPSA 64.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)N)N`
78E	5T9W	P62937	554.7 Da LogP 2.68 TPSA 137.1	1 viol.	✓ Clean	`CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(=O)…`
78R	5T9Z	P62937	634.8 Da LogP 3.26 TPSA 146.3	1 viol.	✓ Clean	`C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3C…`
78X	5TA2	P62937	648.8 Da LogP 3.82 TPSA 146.3	1 viol.	✓ Clean	`C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H…`
7HG	5T9U	P62937	642.8 Da LogP 2.42 TPSA 155.5	1 viol.	✓ Clean	`C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(…`
838	5TA4	P62937	556.7 Da LogP 2.89 TPSA 126.1	1 viol.	✓ Clean	`C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H…`
92Z	5NOS	P62937	110.1 Da LogP -0.17 TPSA 55.5	✓ Ro5	✓ Clean	`C1C=C(C(=O)N=C1)N`
938	5NOT	P62937	129.6 Da LogP 0.71 TPSA 51.8	✓ Ro5	✓ Clean	`c1c(c(ncn1)Cl)N`
93B	5NOV	P62937	116.2 Da LogP -0.15 TPSA 24.1	✓ Ro5	✓ Clean	`C1CNC(=S)NC1`
93E	5NOQ	P62937	128.6 Da LogP 1.32 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)N)Cl`
93K	5NOY	P62937	151.2 Da LogP -0.05 TPSA 95.1	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)N)N`
93Q	5NOR	P62937	108.1 Da LogP 0.97 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1cccnc1N`
EA4	3RDD	P62937	251.3 Da LogP 0.63 TPSA 93.4	✓ Ro5	Alert	`CCOC(=O)CNC(=O)NCc1ccc(cc1)N`
F0Q	6GJN	P62937	527.4 Da LogP 2.63 TPSA 122.3	1 viol.	Alert	`Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCC[C@@…`
F0T	6GJP	P62937	305.4 Da LogP 1.75 TPSA 84.7	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2`
F0W	6GJR	P62937	347.4 Da LogP 0.07 TPSA 128.3	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C`
F1E	6GJI	P62937	346.4 Da LogP 0.67 TPSA 115.4	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C`
F1Q	6GJL	P62937	333.4 Da LogP 0.06 TPSA 139.1	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2[nH]nnn2`
F1Z	6GJY	P62937	289.3 Da LogP 0.98 TPSA 84.7	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N`
L36	6GJJ	P62937	293.4 Da LogP 1.75 TPSA 84.7	✓ Ro5	Alert	`CCCN(Cc1ccc(cc1)N)C(=O)NCC(=O)OCC`
L60	5NOU	P62937	100.1 Da LogP -0.31 TPSA 41.1	✓ Ro5	✓ Clean	`C1CNC(=O)NC1`
L89	5NOW	P62937	109.1 Da LogP 0.25 TPSA 64.9	✓ Ro5	✓ Clean	`c1cncc(c1N)N`
L97	5NOX	P62937	128.6 Da LogP 1.32 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)Cl)N`
L99	5NOZ	P62937	166.2 Da LogP -0.55 TPSA 107.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)NN)N)N`
LSA	4N1O	P62937	183.2 Da LogP 0.12 TPSA 63.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NS2(=O)=O`
ME2	4FRU	A5YBL8	148.2 Da LogP 0.69 TPSA 27.7	✓ Ro5	✓ Clean	`CCOCCOCCOC`
PG5	3K2C	Q8SRE1	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
SFA	1YND	P62937	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H]…`
SFM	1NMK	P62937	740.9 Da LogP 1.77 TPSA 214.8	3 viol.	✓ Clean	`C[C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(…`
UMM	6X3Y	P62937	546.7 Da LogP 2.47 TPSA 135.3	1 viol.	✓ Clean	`CC(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[…`
UNU	4N1N	P62937	121.1 Da LogP 0.79 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)N`
UO7	6X4O	P62937	521.6 Da LogP 2.40 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3cnc(cc3c2)/C=C/CC(=O)N[C@H](C(=O)…`
UOD	6X4N	P62937	549.7 Da LogP 3.03 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)N[C@H](C(=O…`
UOG	6X4P	P62937	549.7 Da LogP 3.03 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O…`
UOJ	6X4Q	P62937	561.7 Da LogP 3.18 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O…`
WM1	4N1P	P62937	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccnc(c1)C(=O)N`
WM2	4N1Q	P62937	127.2 Da LogP 1.05 TPSA 43.1	✓ Ro5	✓ Clean	`C1CCC(CC1)C(=O)N`
WM3	4N1R	P62937	172.2 Da LogP -0.16 TPSA 72.2	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)NN`
WM4	4N1S	P62937	136.2 Da LogP 0.29 TPSA 55.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NN`
ZXX	6X3R	P62937	448.5 Da LogP 0.25 TPSA 137.1	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CC…`

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
CHEMBL3704747	P62937	9.51	868.0 Da LogP 3.02 TPSA 224.1	3 viol.	✓ Clean	`CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C…`
CHEMBL3344493	P23284	9.30	1227.6 Da LogP 3.16 TPSA 302.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5759368	P62937	9.30	1358.8 Da LogP 3.02 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5792144	P62937	9.30	1384.9 Da LogP 3.43 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5812164	P62937	9.30	1358.8 Da LogP 3.02 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6051666	P62937	9.30	1340.8 Da LogP 3.42 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344501	P62937	9.22	1344.8 Da LogP 2.51 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5791301	P62937	9.22	1372.9 Da LogP 3.29 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5810211	P62937	9.22	1287.7 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5856868	P62937	9.22	1359.8 Da LogP 3.37 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5942857	P62937	9.22	1314.8 Da LogP 2.88 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5994784	P62937	9.22	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6010886	P62937	9.22	1342.8 Da LogP 2.38 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6059588	P62937	9.22	1342.9 Da LogP 3.67 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6062788	P62937	9.22	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5757514	P62937	9.15	1343.8 Da LogP 4.14 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5866658	P62937	9.15	1372.9 Da LogP 3.29 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6003202	P62937	9.15	1342.8 Da LogP 2.26 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6026994	P62937	9.15	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6056488	P62937	9.15	1372.8 Da LogP 3.41 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5842028	P62937	9.14	1311.8 Da LogP 4.12 TPSA 300.9	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(O…`
CHEMBL3704745	P62937	9.10	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N…`
CHEMBL5741417	P62937	9.10	1400.9 Da LogP 4.19 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5831563	P62937	9.10	1344.8 Da LogP 2.63 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5842043	P62937	9.10	1354.9 Da LogP 3.81 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6048373	P62937	9.10	1386.9 Da LogP 3.85 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344496	P23284	9.05	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5812196	P62937	9.05	1299.8 Da LogP 4.12 TPSA 282.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5867542	P62937	9.05	1358.9 Da LogP 2.90 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5967576	P62937	9.05	1359.8 Da LogP 3.37 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5976250	P62937	9.05	1364.8 Da LogP 1.82 TPSA 319.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5985508	P62937	9.05	1314.8 Da LogP 2.88 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5992700	P62937	9.05	1388.8 Da LogP 2.65 TPSA 320.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O…`
CHEMBL6023421	P62937	9.05	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6038296	P62937	9.05	1346.9 Da LogP 2.74 TPSA 294.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL6044098	P62937	9.05	1356.8 Da LogP 3.22 TPSA 325.1	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6058387	P62937	9.05	1315.8 Da LogP 3.36 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL1651956	P23284	9.00	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5798116	P62937	9.00	1288.7 Da LogP 3.05 TPSA 297.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O…`
CHEMBL5821248	P62937	9.00	1360.8 Da LogP 2.03 TPSA 329.2	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL5974662	P62937	9.00	1328.8 Da LogP 3.27 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6062808	P62937	9.00	1340.8 Da LogP 3.42 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3220760	P62937	8.96	824.0 Da LogP 2.35 TPSA 224.1	3 viol.	✓ Clean	`CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O…`
CHEMBL3344502	P62937	8.96	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344503	P62937	8.96	1331.8 Da LogP 2.60 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5859080	P62937	8.96	1324.8 Da LogP 3.87 TPSA 305.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5960352	P62937	8.96	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6018548	P62937	8.96	1372.8 Da LogP 3.41 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6023618	P62937	8.96	1313.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5744117	P62937	8.92	1344.8 Da LogP 2.51 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5926312	P62937	8.92	1315.8 Da LogP 3.36 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344499	P62937	8.89	1310.8 Da LogP 3.48 TPSA 305.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5820903	P62937	8.89	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5877920	P62937	8.89	1386.8 Da LogP 2.40 TPSA 320.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5887631	P62937	8.89	1360.8 Da LogP 1.89 TPSA 303.7	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5904243	P62937	8.89	1287.7 Da LogP 2.72 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6037963	P62937	8.89	1445.0 Da LogP 2.92 TPSA 329.6	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL6061966	P62937	8.89	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5740960	P62937	8.85	1316.8 Da LogP 2.27 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5757253	P62937	8.85	1347.8 Da LogP 2.93 TPSA 309.3	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O…`
CHEMBL5962188	P62937	8.85	1299.8 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5981471	P62937	8.85	1343.8 Da LogP 3.09 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6043586	P62937	8.85	1402.9 Da LogP 3.15 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL3344494	P23284	8.84	1232.7 Da LogP 2.89 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL559525	P62937	8.82	380.8 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21`
CHEMBL5739566	P62937	8.82	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5850260	P62937	8.82	1354.9 Da LogP 3.81 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5873894	P62937	8.82	1374.9 Da LogP 2.37 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL5902225	P62937	8.82	1289.8 Da LogP 2.80 TPSA 291.3	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL5906552	P62937	8.82	1299.7 Da LogP 4.25 TPSA 291.7	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(F…`
CHEMBL5922149	P62937	8.82	1300.8 Da LogP 2.49 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5988852	P62937	8.82	1280.7 Da LogP 2.29 TPSA 312.9	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5788636	P62937	8.80	1342.8 Da LogP 2.26 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6046692	P62937	8.80	1328.8 Da LogP 2.41 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6050788	P62937	8.80	1395.9 Da LogP 2.33 TPSA 334.2	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O…`
CHEMBL3344500	P62937	8.77	1289.8 Da LogP 2.83 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5816255	P62937	8.77	1246.7 Da LogP 3.28 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5887073	P62937	8.77	1345.8 Da LogP 2.84 TPSA 328.6	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5971933	P62937	8.77	1300.7 Da LogP 1.68 TPSA 311.1	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5983054	P62937	8.77	1333.8 Da LogP 2.82 TPSA 300.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL6000275	P62937	8.77	1232.7 Da LogP 2.89 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5840800	P62937	8.74	1356.8 Da LogP 2.77 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5962940	P62937	8.74	1322.8 Da LogP 3.77 TPSA 294.9	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6047322	P62937	8.72	1287.7 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6060257	P62937	8.72	1262.7 Da LogP 2.52 TPSA 297.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5880006	P62937	8.70	1342.8 Da LogP 2.80 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5813010	P62937	8.68	1329.8 Da LogP 2.89 TPSA 308.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5826107	P62937	8.68	1333.8 Da LogP 2.82 TPSA 300.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL5848922	P62937	8.68	1331.7 Da LogP 2.72 TPSA 317.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5964648	P62937	8.68	1274.7 Da LogP 3.80 TPSA 299.0	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6031839	P62937	8.68	1284.7 Da LogP 3.45 TPSA 296.6	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnn2…`
CHEMBL6018012	P62937	8.66	1282.7 Da LogP 3.50 TPSA 304.6	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnccn…`
CHEMBL2375162	P62937	8.64	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC(CC)C(=O)…`
CHEMBL5942804	P62937	8.64	1292.7 Da LogP 3.81 TPSA 307.5	3 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3cccc…`
CHEMBL3220746	P62937	8.62	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)…`
CHEMBL3344498	P62937	8.62	1313.8 Da LogP 3.11 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3704746	P62937	8.62	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)…`
CHEMBL5843757	P62937	8.62	1355.8 Da LogP 3.42 TPSA 308.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL559858	P62937	8.60	360.4 Da LogP 3.31 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2ccccc21`
CHEMBL5795040	P62937	8.60	1281.7 Da LogP 4.11 TPSA 291.7	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc…`

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
ZINC43077222	1.000	380.8 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5331681	1.000	364.4 Da LogP 4.21 TPSA 106.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1ccccc1`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC58655571	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC3085979	0.842	253.3 Da LogP 1.85 TPSA 77.2	✓ Ro5	Alert	`NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC815687	0.824	406.9 Da LogP 4.08 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n…`
ZINC198754825	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c…`
ZINC96284849	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC144944720	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)O)c1n…`
ZINC96284850	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1…`
ZINC2316566	0.800	453.0 Da LogP 3.72 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl…`
ZINC2472014	0.800	390.5 Da LogP 3.75 TPSA 83.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccccc2)cc1`
ZINC5332530	0.800	408.9 Da LogP 4.24 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC5091174	0.796	388.5 Da LogP 3.59 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1`
ZINC1595677	0.783	469.6 Da LogP 2.40 TPSA 143.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)…`
ZINC2133826	0.783	408.5 Da LogP 3.89 TPSA 83.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1`
ZINC2316299	0.769	467.0 Da LogP 3.65 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs…`
ZINC2031151	0.767	429.9 Da LogP 3.40 TPSA 105.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c…`
ZINC13680188	0.766	319.4 Da LogP 4.30 TPSA 63.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ncccc1OCc1ccccc1`
ZINC1739302	0.756	274.8 Da LogP 2.60 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1`
ZINC1450838	0.750	393.9 Da LogP 3.85 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1`
ZINC384270	0.750	349.3 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`O=C(Nc1ncccc1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1`
ZINC2572698	0.741	301.3 Da LogP 1.11 TPSA 99.4	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O`
ZINC17082457	0.740	402.5 Da LogP 3.90 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1`
ZINC1174262	0.739	363.8 Da LogP 3.99 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc…`
ZINC5041532	0.739	363.4 Da LogP 4.82 TPSA 93.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])c…`
ZINC13793012	0.733	335.8 Da LogP 4.67 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1`
ZINC1692489	0.733	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC20356907	0.732	456.5 Da LogP 4.61 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3…`
ZINC3613294	0.732	433.5 Da LogP 3.50 TPSA 139.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc([N+](=O)[O-…`
ZINC5897411	0.732	287.3 Da LogP 3.71 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccccc2)cc1[N+](=O)[O-]`
ZINC64859622	0.731	409.9 Da LogP 3.35 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC17093356	0.727	422.9 Da LogP 4.25 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3Cl)cc2)no1`
ZINC5331680	0.725	353.8 Da LogP 4.96 TPSA 63.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ncccc1OCc1ccccc1`
ZINC2316394	0.722	487.4 Da LogP 4.38 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl…`
ZINC2989617	0.720	407.9 Da LogP 3.78 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC20356905	0.712	467.6 Da LogP 2.24 TPSA 156.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)c…`
ZINC865015	0.709	391.8 Da LogP 3.69 TPSA 101.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)no1`
ZINC2659955	0.706	487.0 Da LogP 2.51 TPSA 134.3	✓ Ro5	✓ Clean	`O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2…`
ZINC6831212	0.705	321.8 Da LogP 4.37 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Cl`
ZINC13840569	0.702	339.8 Da LogP 4.50 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])cc1Cl`
ZINC221682142	0.698	269.8 Da LogP 3.61 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1ccc(Cl)cc1)Nc1nccs1`
ZINC3265231	0.696	444.6 Da LogP 4.72 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1cccc(CC)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2…`
ZINC1563755	0.696	266.3 Da LogP -2.01 TPSA 144.4	✓ Ro5	✓ Clean	`NNS(=O)(=O)c1cccc(S(=O)(=O)NN)c1`
ZINC37668704	0.690	281.3 Da LogP 0.96 TPSA 110.6	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1`
ZINC2135615	0.690	485.4 Da LogP 4.22 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3C…`

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.