Compound detail

SMILES: CN1CCN([C@]23CC[N@H+](CCCN4CC[NH+](C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C33H51N5+2 | MW: 517.8060000000002

LogP: 1.2116000000000062 | TPSA: 18.6

HBA/HBD: 3/2 | RotB: 7

InChIKey: UHWGNJCOPKVATP-XEXPGFJZSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic ×2 β-Turn mimetic ×2 P-gp efflux flag ×3

Functional group

Tertiary amine ×3

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.609593	-
DOCK_BASE_INTER_RANK	-0.661896	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_FINAL_RANK	5.192987	-
DOCK_FINAL_RANK	5.265641	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER44	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.613673	-
DOCK_MAX_CLASH_OVERLAP	0.613227	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	56	-
DOCK_PRE_RANK	3.879205	-
DOCK_PRE_RANK	3.403418	-
DOCK_PRIMARY_POSE_ID	1440	-
DOCK_PRIMARY_POSE_ID	4825	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_RESIDUE_CONTACTS	A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TRP25;A:VAL116	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_SCAFFOLD	c1ccc(C2CC3(N4CCNCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3(N4CCNCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1	-
DOCK_SCORE	-21.097300	-
DOCK_SCORE	-23.525200	-
DOCK_SCORE_INTER	-23.164500	-
DOCK_SCORE_INTER	-25.152100	-
DOCK_SCORE_INTER_KCAL	-5.532748	-
DOCK_SCORE_INTER_KCAL	-6.007478	-
DOCK_SCORE_INTER_NORM	-0.609593	-
DOCK_SCORE_INTER_NORM	-0.661896	-
DOCK_SCORE_INTRA	2.067260	-
DOCK_SCORE_INTRA	1.626900	-
DOCK_SCORE_INTRA_KCAL	0.493757	-
DOCK_SCORE_INTRA_KCAL	0.388579	-
DOCK_SCORE_INTRA_NORM	0.054401	-
DOCK_SCORE_INTRA_NORM	0.042813	-
DOCK_SCORE_KCAL	-5.039006	-
DOCK_SCORE_KCAL	-5.618900	-
DOCK_SCORE_NORM	-0.555192	-
DOCK_SCORE_NORM	-0.619083	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FORMULA	C33H51N5+2	-
DOCK_SOURCE_FORMULA	C33H51N5+2	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_HEAVY_ATOMS	38.000000	-
DOCK_SOURCE_LOGP	1.211600	-
DOCK_SOURCE_LOGP	1.211600	-
DOCK_SOURCE_MW	517.806000	-
DOCK_SOURCE_MW	517.806000	-
DOCK_SOURCE_NAME	OSA_Lib_225	-
DOCK_SOURCE_NAME	OSA_Lib_225	-
DOCK_SOURCE_RINGS	7.000000	-
DOCK_SOURCE_RINGS	7.000000	-
DOCK_SOURCE_TPSA	18.600000	-
DOCK_SOURCE_TPSA	18.600000	-
DOCK_STRAIN_DELTA	33.896351	-
DOCK_STRAIN_DELTA	43.037050	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
EXACT_MASS	517.41334947218	Da
FORMULA	C33H51N5+2	-
HBA	3	-
HBD	2	-
LOGP	1.2116000000000062	-
MOL_WEIGHT	517.8060000000002	g/mol
QED_SCORE	0.5759405642904489	-
ROTATABLE_BONDS	7	-
TPSA	18.6	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T03	T03	dockmulti_91311c650f2e_T03	56 native pose available	4.9679774456657695	-19.011	12	0.60	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	8 native pose available	5.192986515580906	-21.0973	13	0.62	-	Best pose

T03 — T03 56 poses · report dockmulti_91311c650f2e_T03

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1521	4.9679774456657695	-0.543029	-19.011	0	14	12	0.60	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 31.0	Open pose
1523	5.047675905677766	-0.620666	-21.8292	1	18	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 33.1	Open pose
1505	5.1332560760342325	-0.524787	-16.6242	0	19	18	0.90	0.00	0.00	0.00	-	no	geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 33.8	Open pose
1507	5.265640956428076	-0.661896	-23.5252	2	18	17	0.85	0.14	0.20	0.20	-	no	geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 43.0	Open pose
1524	5.39708211962259	-0.61096	-21.037	1	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 32.1	Open pose
1516	5.583384287110379	-0.605303	-23.1735	0	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 20.3	Open pose
1499	5.747323341546857	-0.58205	-18.7352	1	19	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 46.5	Open pose
1532	5.871967514326345	-0.592291	-21.8667	1	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 54.4	Open pose
1513	5.944784170304539	-0.591386	-19.8627	1	15	13	0.65	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 48.4	Open pose
1540	6.074165358797512	-0.555281	-16.0706	0	18	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 42.7	Open pose
1492	6.129052996001251	-0.580109	-22.0411	0	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 50.1	Open pose
1536	6.561455817322724	-0.629551	-23.4776	0	17	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 47.5	Open pose
1534	6.562078038786238	-0.682793	-25.8763	1	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 62.0	Open pose
1543	6.653141958072327	-0.692194	-20.7517	2	17	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 42.4	Open pose
1537	6.718062506779767	-0.619432	-19.8697	2	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 47.9	Open pose
1512	6.760033668582631	-0.66083	-20.6596	1	17	13	0.65	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 46.5	Open pose
1503	7.364671167420917	-0.669873	-22.7429	1	18	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 50.3	Open pose
1515	7.456597959938161	-0.501208	-16.6688	1	19	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 50.7	Open pose
1494	7.636165855830813	-0.671444	-20.6029	1	22	19	0.95	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 57.1	Open pose
1491	8.016491541519835	-0.597739	-20.0785	1	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 54.4	Open pose
1497	9.093746282012152	-0.664457	-18.0645	2	19	16	0.80	0.14	0.20	0.20	-	no	geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 71.2	Open pose
1529	54.613190465597526	-0.668717	-22.3885	3	17	16	0.80	0.14	0.20	0.20	-	no	geometry warning; 17 clashes; 6 protein contact clashes	Open pose
1531	54.755742158149566	-0.525891	-18.2891	0	17	13	0.65	0.00	0.00	0.00	-	no	geometry warning; 13 clashes; 8 protein contact clashes	Open pose
1522	54.84445165780202	-0.578351	-19.479	0	19	18	0.90	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 6 protein contact clashes	Open pose
1535	55.42486269046856	-0.625115	-22.3686	1	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 14 clashes; 10 protein contact clashes	Open pose
1510	55.42500311851146	-0.619813	-21.4007	1	20	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 17 clashes; 8 protein contact clashes	Open pose
1539	55.58151960798887	-0.602989	-19.9679	1	18	14	0.70	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 10 protein contact clashes	Open pose
1519	55.77023598741987	-0.709599	-23.3122	1	20	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 9 protein contact clashes	Open pose
1528	55.774494348028426	-0.676589	-21.6712	1	19	16	0.80	0.00	0.00	0.00	-	no	geometry warning; 18 clashes; 9 protein contact clashes	Open pose
1530	56.55701341131388	-0.578698	-17.3068	1	19	18	0.90	0.14	0.20	0.20	-	no	geometry warning; 18 clashes; 12 protein contact clashes	Open pose
1527	55.141009671089535	-0.681355	-22.1062	1	17	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 1 protein clash	Open pose
1508	55.53661443545051	-0.630819	-22.7239	1	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1514	56.12946775899863	-0.542253	-17.8866	0	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1520	56.266106775976176	-0.692984	-23.9626	1	19	15	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1495	56.43759905760856	-0.705209	-22.6888	1	16	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1526	56.48312097674204	-0.710112	-26.8488	2	21	17	0.85	0.14	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1496	56.50711854685374	-0.662781	-23.6707	1	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1511	56.54826079292153	-0.701031	-21.992	1	17	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose
1500	56.56849960080549	-0.648276	-23.2326	2	18	17	0.85	0.14	0.20	0.20	-	yes	excluded; geometry warning; 14 clashes; 2 protein clashes	Open pose
1502	56.630317414551925	-0.639607	-22.6845	1	20	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1541	56.71392513308308	-0.683813	-22.9241	2	19	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 18 clashes; 1 protein clash	Open pose
1542	56.813257031124934	-0.670289	-24.89	2	17	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash	Open pose
1544	57.520387366420834	-0.616963	-19.1191	2	17	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose
1501	57.521241547351835	-0.608198	-16.2352	1	18	14	0.70	0.00	0.00	0.00	-	yes	excluded; geometry warning; 19 clashes; 1 protein clash	Open pose
1506	57.8644281160688	-0.61838	-22.0039	2	18	17	0.85	0.14	0.20	0.20	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes	Open pose
1518	58.07448535088226	-0.693684	-23.7228	1	20	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 18 clashes; 2 protein clashes	Open pose
1517	58.082099281509116	-0.637516	-20.3713	0	18	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose
1498	58.30120748457241	-0.602426	-18.9869	2	19	16	0.80	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1504	58.301410806545654	-0.661661	-22.1095	2	15	13	0.65	0.14	0.20	0.20	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose
1490	58.86413650375113	-0.631569	-24.8469	1	17	15	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose

T02 — T02 8 poses · report dockmulti_91311c650f2e_T02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
1440	5.192986515580906	-0.609593	-21.0973	1	16	13	0.62	0.20	0.20	0.20	-	no	geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 33.9	Open pose
1442	6.802656772211181	-0.553182	-16.494	1	19	17	0.81	0.20	0.20	0.20	-	no	geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 34.0	Open pose
1437	8.361385685894007	-0.630816	-20.4842	2	16	15	0.71	0.20	0.20	0.20	-	no	geometry warning; 18 clashes; 14 protein contact clashes; high strain Δ 31.9	Open pose
1444	56.52942553260529	-0.556925	-19.7972	0	15	12	0.57	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash	Open pose
1443	56.68932707456703	-0.552632	-20.137	1	19	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1441	56.8710431913947	-0.633704	-24.8522	1	16	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1438	57.21781875588516	-0.59103	-21.2831	1	18	17	0.81	0.20	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash	Open pose
1439	58.87958389742804	-0.643081	-25.4708	1	17	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

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3D Conformer

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OSA_Lib_225

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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