Protein profile

PA1793

peptidyl-prolyl cis-trans isomerase B

Genome: NC_002516.2

Gene: PA1793 ppiB Structure source: AlphaFold UniProt Q9I2U9

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Amino acids 165

Annotations 5

Features 22

PDB binders 44

Druggability 0.522

Overview

Basic information about this protein and its source genome.

Accession: PA1793
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1793 ppiB
Status: annotated
Amino acids: 165
Structure source: AlphaFold

5.2.1.8

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. 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:0000413 The modification of a protein by cis-trans isomerization of a proline residue.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.462
Human E-value: 3.14e-07
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.522

Structure –

Pocket –

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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0000413 The modification of a protein by cis-trans isomerization of a proline residue.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
4	160	CDD	cd01920	cyclophilin_EcCYP_like
36	53	ProSitePatterns	PS00170	Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature.
36	53	InterPro	IPR020892	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site
1	164	FunFam	G3DSA:2.40.100.10:FF:000004	Peptidyl-prolyl cis-trans isomerase
1	163	Gene3D	G3DSA:2.40.100.10	-
1	163	InterPro	IPR029000	Cyclophilin-like domain superfamily
118	133	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
118	133	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
41	53	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
41	53	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
15	30	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
15	30	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
1	161	PANTHER	PTHR43246	PEPTIDYL-PROLYL CIS-TRANS ISOMERASE CYP38, CHLOROPLASTIC
1	161	InterPro	IPR044665	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, E. coli cyclophilin A-like
1	162	ProSiteProfiles	PS50072	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile.
1	162	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
2	161	Pfam	PF00160	Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD
2	161	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
2	162	SUPERFAMILY	SSF50891	Cyclophilin-like
2	162	InterPro	IPR029000	Cyclophilin-like domain superfamily
1	165	PIRSF	PIRSF001467	Peptidylpro_ismrse
1	165	InterPro	IPR024936	Cyclophilin-type peptidyl-prolyl cis-trans isomerase

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1793	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.522
1				0.297

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.

100 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
1FP	3RCK	P30405	114.1 Da LogP -0.95 TPSA 32.3	✓ Ro5	✓ Clean	`C1CN(CCN1)C=O`
3AO	3R59	P30405	135.2 Da LogP 1.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)c1cccc(c1)N`
3EP	1E3B	P52011	118.2 Da LogP 2.53 TPSA 0.0	✓ Ro5	✓ Clean	`CCP(CC)CC`
4SO	3R4G	P30405	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)S(=O)(=O)N`
4ZL	5CBT	P30405	236.3 Da LogP 1.05 TPSA 67.4	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccccc1`
4ZM	5CBU	P30405	313.4 Da LogP 2.11 TPSA 80.3	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2`
4ZO	5CBW	P30405	293.3 Da LogP 1.01 TPSA 96.5	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccc(cc1)NC(=O)C`
4ZP	5CBV	P30405	313.4 Da LogP 2.11 TPSA 80.3	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1cccc(c1)c2cccnc2`
4ZT	5CCR	P30405	325.4 Da LogP 1.75 TPSA 93.4	✓ Ro5	Alert	`CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(cc1)N`
4ZZ	5CCN	P30405	328.4 Da LogP 1.69 TPSA 106.3	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1cccc(c1)c2ccncc2N`
502	5CCQ	P30405	252.3 Da LogP 0.03 TPSA 106.3	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccnc(c1)N`
53Z	4J58	P30405	276.3 Da LogP 0.69 TPSA 87.5	✓ Ro5	Alert	`c1cc(ccc1CNC(=O)NCC(=O)N2CCCC2)N`
5AO	3RCL	P30405	160.2 Da LogP 1.92 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)c2cnco2`
5MZ	3RDB	P30405	209.6 Da LogP 2.06 TPSA 64.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)c2nc(on2)CCl`
671	4J59	P30405	402.5 Da LogP 3.58 TPSA 87.5	✓ Ro5	Alert	`c1ccc2c(c1)cccc2[C@H]3CCCN3C(=O)CNC(=O)NCc4ccc(…`
67Z	4J5A	P30405	412.5 Da LogP 2.45 TPSA 105.9	✓ Ro5	Alert	`COc1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3…`
6AI	3R56	P30405	133.2 Da LogP 1.15 TPSA 54.7	✓ Ro5	✓ Clean	`c1cc2cn[nH]c2cc1N`
6B4	4J5B	P30405	398.5 Da LogP 3.15 TPSA 87.5	✓ Ro5	Alert	`CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N`
728	4J5D	P30405	431.3 Da LogP 3.19 TPSA 87.5	✓ Ro5	Alert	`c1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N…`
7B7	4J5E	P30405	382.5 Da LogP 2.44 TPSA 96.7	✓ Ro5	Alert	`COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N`
7I6	4J5C	P30405	472.7 Da LogP 4.28 TPSA 87.5	✓ Ro5	Alert	`CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)NC(=O)NC…`
9CK	9H0S	P30405	432.3 Da LogP 2.48 TPSA 90.7	✓ Ro5	Alert	`c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br`
BS4	3RCF	P30405	276.3 Da LogP 1.39 TPSA 89.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N`
C4Y	5CCS	P30405	352.4 Da LogP 2.43 TPSA 87.5	✓ Ro5	Alert	`c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N`
DMF	3RCG	P30405	73.1 Da LogP -0.30 TPSA 20.3	✓ Ro5	✓ Clean	`CN(C)C=O`
EA4	3RDC	P30405	251.3 Da LogP 0.63 TPSA 93.4	✓ Ro5	Alert	`CCOC(=O)CNC(=O)NCc1ccc(cc1)N`
FP6	3R54	P30405	99.1 Da LogP 0.24 TPSA 20.3	✓ Ro5	✓ Clean	`C1CCN(C1)C=O`
JUZ	6R8L	P30405	496.6 Da LogP 3.19 TPSA 102.9	✓ Ro5	✓ Clean	`CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[…`
JV2	6R8O	P30405	496.6 Da LogP 3.19 TPSA 102.9	✓ Ro5	✓ Clean	`CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[…`
JVH	6R8W	P30405	425.5 Da LogP 0.95 TPSA 108.0	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC(=O)CN3C(=O)[C@H]4[C@@H]5CC[C@@H](…`
JVN	6R9S	P30405	209.2 Da LogP 1.44 TPSA 41.5	✓ Ro5	✓ Clean	`c1cc2c(cc1F)[C@H]3C[C@@H](N2)[C@@H](CO3)O`
JVQ	6R9U	P30405	248.3 Da LogP 1.58 TPSA 50.8	✓ Ro5	Alert	`CCN1Cc2cc3c(cc2NCCC1=O)OCO3`
JW2	6R9X	P30405	247.3 Da LogP 0.76 TPSA 71.1	✓ Ro5	✓ Clean	`c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2`
JWB	6RA1	P30405	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O…`
M3I	3RCI	P30405	98.1 Da LogP 0.57 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(no1)N`
MIO	3RDA	P30405	98.1 Da LogP 0.57 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(on1)N`
MSY	3RD9	P30405	253.3 Da LogP 0.45 TPSA 92.8	✓ Ro5	✓ Clean	`CC1=NN(C(=O)C1)c2cccc(c2)S(=O)(=O)N`
N3M	3R57	P30405	150.2 Da LogP 1.23 TPSA 55.1	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(c1)N`
O4B	6R8W	P30405	264.3 Da LogP 0.10 TPSA 55.4	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCO1`
P33	3R56	P30405	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCO)O`
P4C	3RCL	P30405	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=O)O`
PG5	3K2C	Q8SRE1	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
Q8A	3R49	P30405	144.2 Da LogP 1.82 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2cccnc2c(c1)N`
VDH	7OGI	P30405	394.4 Da LogP 1.75 TPSA 111.6	✓ Ro5	✓ Clean	`CCN1Cc2cc(ccc2NCCC1=O)NC(=O)C3=C(N4C(=CC(=O)N4)…`

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
CHEMBL3344501	P30405	9.05	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)…`
CHEMBL1651956	P30405	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)…`
CHEMBL1269597	P30405	8.51	1321.8 Da LogP 3.00 TPSA 302.3	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL1688529	P30405	8.38	1202.6 Da LogP 3.27 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
DWT	O43447	7.49	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
EAM	Q6UX04	7.15	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`

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
ZINC100001600	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1…`
ZINC100001601	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1…`
ZINC100044408	1.000	253.3 Da LogP 0.45 TPSA 92.8	✓ Ro5	✓ Clean	`CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1`
ZINC100826828	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1…`
ZINC100826834	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O`
ZINC1099	1.000	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC13602995	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC1753366	1.000	236.3 Da LogP 1.05 TPSA 67.4	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccccc1`
ZINC1764098	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1…`
ZINC2573368	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O`
ZINC34638594	1.000	352.4 Da LogP 0.13 TPSA 73.8	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCOCCOCCO1`
ZINC3861356	1.000	264.3 Da LogP 0.10 TPSA 55.4	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCO1`
ZINC3861363	1.000	220.3 Da LogP 0.08 TPSA 46.2	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCO1`
ZINC4155958	1.000	223.2 Da LogP 0.10 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC4959855	1.000	247.3 Da LogP 0.76 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)C(=O)NC1CCCC1`
ZINC5134290	1.000	308.4 Da LogP 0.12 TPSA 64.6	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCOCCO1`
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…`
ZINC2991906	0.972	275.4 Da LogP 1.54 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)C(=O)NC1CCCCCC1`
ZINC3880743	0.972	261.3 Da LogP 1.15 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)C(=O)NC1CCCCC1`
ZINC113904863	0.941	200.3 Da LogP -1.77 TPSA 56.4	✓ Ro5	✓ Clean	`O=CN1CCNCCNCCNCC1`
ZINC2422202	0.917	219.2 Da LogP -0.02 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)C(=O)NC1CC1`
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…`
ZINC2528958	0.778	211.3 Da LogP 3.14 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)c1cccc(-c2cccc(N)c2)c1`
ZINC48802121	0.778	293.3 Da LogP 1.82 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC9379413	0.769	219.3 Da LogP 1.82 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)NC1CCCC1`
ZINC2640234	0.763	270.7 Da LogP 1.70 TPSA 67.4	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccc(Cl)cc1`
ZINC4128392	0.756	254.3 Da LogP 1.05 TPSA 87.0	✓ Ro5	✓ Clean	`CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1`
ZINC409020	0.750	233.3 Da LogP 2.21 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)NC1CCCCC1`
ZINC78604740	0.750	340.2 Da LogP 1.87 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCCC1)NCc1ccc(Br)cc1`
ZINC9379414	0.750	247.3 Da LogP 2.60 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(NCc1ccccn1)NC1CCCCCC1`
ZINC9710964	0.750	279.3 Da LogP 1.25 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCCC1)NCc1ccc(F)cc1`
ZINC17356494	0.744	261.3 Da LogP 1.11 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCCC1)NCc1ccccc1`
ZINC1688144	0.741	270.3 Da LogP 1.43 TPSA 110.2	✓ Ro5	✓ Clean	`Nc1cccc(NC(=O)C(=O)Nc2cccc(N)c2)c1`
ZINC2565490	0.741	242.3 Da LogP 2.50 TPSA 93.2	✓ Ro5	✓ Clean	`Nc1cccc(NC(=O)Nc2cccc(N)c2)c1`
ZINC103124699	0.733	222.2 Da LogP -0.50 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)CN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1…`
ZINC103124703	0.733	222.2 Da LogP -0.50 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1…`
ZINC18268665	0.733	222.2 Da LogP -0.50 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC95956830	0.733	340.4 Da LogP 3.19 TPSA 64.8	✓ Ro5	Alert	`COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cc2ccc(N)cc2)c1`
ZINC95956831	0.733	340.4 Da LogP 3.19 TPSA 64.8	✓ Ro5	Alert	`COc1ccc(OC)c([C@H]2CCCN2C(=O)Cc2ccc(N)cc2)c1`
ZINC14203156	0.732	307.4 Da LogP 2.03 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCCCCC1)NCc1ccc(F)cc1`
ZINC9958154	0.732	317.4 Da LogP 2.59 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)NCC(=O)N2CCCCCCC2)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.