FAIRMol

OSA_Lib_305

ID 69

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

SMILES: c1ccc([C@@H]2C[C@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@H]2C[N@H+](Cc2ccncc2)C3)cc1

Formula: C30H36N3+ | MW: 438.6390000000003

LogP: 4.292300000000004 | TPSA: 20.57

HBA/HBD: 2/1 | RotB: 5

InChIKey: SNNABKNGLVERJA-KRCBVYEFSA-O

Recognized patterns

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

Bio motif

Proline-like ring H-bond acceptor N ×2 H-bond donor Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Pyridine Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.574805-
DOCK_BASE_INTER_RANK-0.561199-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.433990-
DOCK_FINAL_RANK4.352198-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:VAL1161-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.650478-
DOCK_MAX_CLASH_OVERLAP0.651116-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK2.941058-
DOCK_PRE_RANK3.839346-
DOCK_PRIMARY_POSE_ID1802-
DOCK_PRIMARY_POSE_ID33291-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:VAL116-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCCC4)CC(c4ccccc4)C2C[NH+](Cc2ccncc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(Cc2ccncc2)C3)cc1-
DOCK_SCORE-17.465500-
DOCK_SCORE-16.568600-
DOCK_SCORE_INTER-18.968600-
DOCK_SCORE_INTER-18.519600-
DOCK_SCORE_INTER_KCAL-4.530574-
DOCK_SCORE_INTER_KCAL-4.423332-
DOCK_SCORE_INTER_NORM-0.574805-
DOCK_SCORE_INTER_NORM-0.561199-
DOCK_SCORE_INTRA1.503060-
DOCK_SCORE_INTRA1.951020-
DOCK_SCORE_INTRA_KCAL0.359000-
DOCK_SCORE_INTRA_KCAL0.465993-
DOCK_SCORE_INTRA_NORM0.045547-
DOCK_SCORE_INTRA_NORM0.059122-
DOCK_SCORE_KCAL-4.171565-
DOCK_SCORE_KCAL-3.957344-
DOCK_SCORE_NORM-0.529258-
DOCK_SCORE_NORM-0.502077-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC30H36N3+-
DOCK_SOURCE_FORMULAC30H36N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.292300-
DOCK_SOURCE_LOGP4.292300-
DOCK_SOURCE_MW438.639000-
DOCK_SOURCE_MW438.639000-
DOCK_SOURCE_NAMEOSA_Lib_305-
DOCK_SOURCE_NAMEOSA_Lib_305-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.570000-
DOCK_SOURCE_TPSA20.570000-
DOCK_STRAIN_DELTA20.215532-
DOCK_STRAIN_DELTA20.547526-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT15-
EXACT_MASS438.29037457208995Da
FORMULAC30H36N3+-
HBA2-
HBD1-
LOGP4.292300000000004-
MOL_WEIGHT438.6390000000003g/mol
QED_SCORE0.6413682007683346-
ROTATABLE_BONDS5-
TPSA20.57A^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
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 3.4339895905948654 -17.4655 14 0.67 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 4.3521975234024275 -16.5686 10 0.77 - Best pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
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
1802 3.4339895905948654 -0.574805 -17.4655 0 15 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 20.2 Open pose
1798 5.746315274095174 -0.619005 -17.6583 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 24.1 Open pose
1797 6.277741716052776 -0.595882 -16.2447 0 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 23.4 Open pose
1796 7.024380744926548 -0.591997 -18.0561 0 18 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 20.1 Open pose
1794 7.823568783746256 -0.62023 -17.2426 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.9 Open pose
1793 9.368361205390803 -0.660811 -19.399 1 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 20.5 Open pose
1803 54.262937486355746 -0.59885 -19.0444 0 12 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1804 54.529252227502674 -0.529255 -16.9262 0 13 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1800 58.142769524621116 -0.630786 -18.8476 0 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1799 58.280097514264675 -0.563727 -15.788 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1801 58.72462418235783 -0.748453 -22.1195 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1795 59.411636037369945 -0.746713 -22.8906 1 23 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T15 — T15 12 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
2449 4.3521975234024275 -0.561199 -16.5686 2 15 10 0.77 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 20.5 Open pose
2455 4.679297745838378 -0.619509 -14.5586 1 16 9 0.69 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 22.0 Open pose
2459 4.828542839782377 -0.665434 -21.2679 1 16 10 0.77 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 19.8 Open pose
2450 5.648781406735332 -0.704225 -22.4651 2 17 12 0.92 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 19.8 Open pose
2448 6.430162857886585 -0.589536 -18.9829 0 14 10 0.77 - - - - no geometry warning; 13 clashes; 13 protein contact clashes; moderate strain Δ 17.4 Open pose
2453 6.223099575948942 -0.627356 -20.3961 1 14 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 23.0 Open pose
2451 55.42972898792858 -0.598176 -18.69 1 16 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2456 55.70079655823431 -0.603543 -19.4541 2 16 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2454 55.77966985274799 -0.742144 -24.6348 2 15 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2458 55.83791310590419 -0.701678 -21.9122 1 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2457 56.229606801785216 -0.625787 -20.2203 1 16 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2452 58.39566148950695 -0.664234 -21.7638 2 14 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 3 protein 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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