FAIRMol

OSA_Lib_277

ID 2589

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CN1CC[NH+](CCCC[N@@H+](C)[C@]23CNC[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C30H46N4+2 | MW: 462.7260000000002

LogP: 1.4312000000000042 | TPSA: 24.15

HBA/HBD: 2/3 | RotB: 8

InChIKey: OQBYAIGGJFBZDS-KRCBVYEFSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.519867-
DOCK_BASE_INTER_RANK-0.594491-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.925732-
DOCK_FINAL_RANK4.282806-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLU1861-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613601-
DOCK_MAX_CLASH_OVERLAP0.614410-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.468221-
DOCK_PRE_RANK3.731850-
DOCK_PRIMARY_POSE_ID33217-
DOCK_PRIMARY_POSE_ID37064-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLU186;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCCC[NH+]4CCNCC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3(NCCCC[NH+]4CCNCC4)C[NH2+]CC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-16.168900-
DOCK_SCORE-20.525500-
DOCK_SCORE_INTER-17.675500-
DOCK_SCORE_INTER-20.212700-
DOCK_SCORE_INTER_KCAL-4.221722-
DOCK_SCORE_INTER_KCAL-4.827723-
DOCK_SCORE_INTER_NORM-0.519867-
DOCK_SCORE_INTER_NORM-0.594491-
DOCK_SCORE_INTRA1.506560-
DOCK_SCORE_INTRA-0.314924-
DOCK_SCORE_INTRA_KCAL0.359836-
DOCK_SCORE_INTRA_KCAL-0.075218-
DOCK_SCORE_INTRA_NORM0.044311-
DOCK_SCORE_INTRA_NORM-0.009262-
DOCK_SCORE_KCAL-3.861877-
DOCK_SCORE_KCAL-4.902434-
DOCK_SCORE_NORM-0.475557-
DOCK_SCORE_NORM-0.603690-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002169-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000064-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H46N4+2-
DOCK_SOURCE_FORMULAC30H46N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.431200-
DOCK_SOURCE_LOGP1.822100-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_NAMEOSA_Lib_277-
DOCK_SOURCE_NAMEOSA_Lib_277-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_SOURCE_TPSA27.530000-
DOCK_STRAIN_DELTA19.625195-
DOCK_STRAIN_DELTA21.182590-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS462.37115031218Da
FORMULAC30H46N4+2-
HBA2-
HBD3-
LOGP1.4312000000000042-
MOL_WEIGHT462.7260000000002g/mol
QED_SCORE0.517352077683992-
ROTATABLE_BONDS8-
TPSA24.15A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T15 T15 dockmulti_91311c650f2e_T15 20
native pose available
 3.9257324664589954 -16.1689 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 4.282805698735048 -20.5255 7 0.58 - Best pose
T15 — T15 20 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2375 3.9257324664589954 -0.519867 -16.1689 0 16 10 0.77 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 19.6 Open pose
2371 4.169063475153548 -0.444901 -14.1707 2 16 12 0.92 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.0 Open pose
2372 4.454707944445176 -0.538403 -15.3706 2 17 13 1.00 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 31.6 Open pose
2367 4.6794964973673645 -0.609514 -14.289 3 15 9 0.69 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 26.8 Open pose
2376 4.798921143572324 -0.673913 -20.2623 0 19 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 23.9 Open pose
2366 4.910167888671122 -0.577375 -16.9068 3 18 11 0.85 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.4 Open pose
2383 5.105136817170523 -0.596746 -20.0017 4 16 9 0.69 - - - - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 46.5 Open pose
2365 6.217128717705009 -0.527547 -17.616 4 15 11 0.85 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 30.1 Open pose
2377 6.673308590571515 -0.539269 -18.8643 3 16 11 0.85 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 50.6 Open pose
2368 53.92992652905314 -0.626413 -20.1047 3 14 11 0.85 - - - - no geometry warning; 11 clashes; 7 protein contact clashes Open pose
2370 54.371576731034445 -0.572728 -16.8968 3 11 8 0.62 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
2379 54.392769655864036 -0.532896 -18.4774 3 15 11 0.85 - - - - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
2378 55.46606378399528 -0.492727 -17.5108 2 18 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2381 55.522471254471 -0.62201 -19.7278 3 14 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2364 55.86705601427586 -0.648573 -16.8802 0 18 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2380 55.897043068471376 -0.607402 -18.4327 3 14 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2374 56.27683895735882 -0.666161 -22.0841 4 18 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2369 56.51476148208139 -0.521254 -14.4613 0 15 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2373 56.80942388022251 -0.603202 -18.1591 2 15 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
2382 57.601917665973275 -0.644643 -18.3505 2 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2423 4.282805698735048 -0.594491 -20.5255 3 14 7 0.58 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 21.2 Open pose
2421 5.196127924550881 -0.567182 -17.3382 2 16 6 0.50 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.8 Open pose
2422 5.795777840577744 -0.59365 -20.0281 2 13 9 0.75 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 28.6 Open pose
2420 55.06485291633218 -0.644974 -19.2121 1 18 10 0.83 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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