FAIRMol

OSA_Lib_56

ID 2962

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

SMILES: C[NH+]1CCN(CCC(=O)N[C@H]2C[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H48N4O+2 | MW: 516.7740000000002

LogP: 1.8805000000000045 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 7

InChIKey: QYIQPSSWHKZILG-BLNBCHBNSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane ×3 Pipecolinyl ring Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.647023-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.289140-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2441-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.711138-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.924013-
DOCK_PRIMARY_POSE_ID35608-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA244;A:ALA67;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:GLY246;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=C(CCN1CC[NH2+]CC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-29.425200-
DOCK_SCORE_INTER-24.586900-
DOCK_SCORE_INTER_KCAL-5.872483-
DOCK_SCORE_INTER_NORM-0.647023-
DOCK_SCORE_INTRA-4.838340-
DOCK_SCORE_INTRA_KCAL-1.155618-
DOCK_SCORE_INTRA_NORM-0.127325-
DOCK_SCORE_KCAL-7.028091-
DOCK_SCORE_NORM-0.774347-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC33H48N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP1.880500-
DOCK_SOURCE_MW516.774000-
DOCK_SOURCE_NAMEOSA_Lib_56-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA34.752105-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS516.38171499618Da
FORMULAC33H48N4O+2-
HBA2-
HBD3-
LOGP1.8805000000000045-
MOL_WEIGHT516.7740000000002g/mol
QED_SCORE0.526210217509555-
ROTATABLE_BONDS7-
TPSA41.22A^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
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 5.289139727698585 -29.4252 8 0.67 - Best pose
T16 — T16 24 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
967 5.289139727698585 -0.647023 -29.4252 4 18 8 0.67 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 34.8 Open pose
978 5.706595472698946 -0.494117 -17.3752 1 16 8 0.67 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 35.9 Open pose
966 6.699328854615045 -0.571646 -20.3343 1 15 10 0.83 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 39.1 Open pose
970 6.731123856438597 -0.448021 -16.6535 1 14 11 0.92 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 32.9 Open pose
979 6.842324403631091 -0.450289 -16.3243 2 16 11 0.92 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 37.5 Open pose
975 7.026792279931854 -0.500818 -16.7877 3 15 8 0.67 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 31.3 Open pose
986 7.075126772881388 -0.473129 -17.6014 1 15 10 0.83 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 35.7 Open pose
974 7.842636647630658 -0.493214 -18.5635 1 15 9 0.75 - - - - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 38.3 Open pose
982 8.29197217892146 -0.527314 -21.6773 1 15 10 0.83 - - - - no geometry warning; 17 clashes; 12 protein contact clashes; high strain Δ 38.6 Open pose
976 56.9894345047201 -0.555928 -23.0672 1 16 8 0.67 - - - - no geometry warning; 16 clashes; 14 protein contact clashes Open pose
963 56.462472909021805 -0.483815 -18.0341 2 17 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
969 56.47482333090165 -0.633167 -22.403 3 16 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
983 56.86526222407925 -0.5203 -21.6169 3 17 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
965 56.96410983421103 -0.595397 -24.4249 2 19 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
971 57.00963933012526 -0.572995 -20.9301 1 15 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
985 57.07668023026886 -0.605712 -20.5589 3 13 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
964 57.51785227237842 -0.505709 -19.8122 1 17 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
984 57.995375049010654 -0.573535 -20.8318 2 17 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
972 58.20917408468458 -0.557904 -19.8771 1 14 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
968 58.507643185972654 -0.567179 -21.614 3 15 9 0.75 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
977 58.903244522081664 -0.481527 -18.1998 2 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
981 59.273051245476324 -0.633702 -20.8932 3 16 8 0.67 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
973 59.43826358403679 -0.547025 -21.9397 2 15 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
980 61.558067062871544 -0.50917 -11.959 2 19 11 0.92 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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