FAIRMol

OSA_Lib_306

ID 2352

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+](Cc2cccnc2)C3)cc1

Formula: C30H36N3+ | MW: 438.6390000000003

LogP: 4.292300000000004 | TPSA: 20.57

HBA/HBD: 2/1 | RotB: 5

InChIKey: VSFFLJNXGIOVNU-LQXRTPQFSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Tertiary amine Clear highlight

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-0.616941-
DOCK_BASE_INTER_RANK-0.634220-
DOCK_BASE_INTER_RANK-0.431323-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.358282-
DOCK_FINAL_RANK3.599842-
DOCK_FINAL_RANK4.494472-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.649610-
DOCK_MAX_CLASH_OVERLAP0.650323-
DOCK_MAX_CLASH_OVERLAP0.649195-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.869192-
DOCK_PRE_RANK3.291440-
DOCK_PRE_RANK3.956866-
DOCK_PRIMARY_POSE_ID25924-
DOCK_PRIMARY_POSE_ID37185-
DOCK_PRIMARY_POSE_ID48250-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCCC4)CC(c4ccccc4)C2C[NH+](Cc2cccnc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3(N4CCCC4)CC(c4ccccc4)C2C[NH+](Cc2cccnc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(Cc2cccnc2)C3)cc1-
DOCK_SCORE-18.336400-
DOCK_SCORE-21.621000-
DOCK_SCORE-14.142600-
DOCK_SCORE_INTER-20.359000-
DOCK_SCORE_INTER-20.929300-
DOCK_SCORE_INTER-14.233600-
DOCK_SCORE_INTER_KCAL-4.862666-
DOCK_SCORE_INTER_KCAL-4.998880-
DOCK_SCORE_INTER_KCAL-3.399638-
DOCK_SCORE_INTER_NORM-0.616941-
DOCK_SCORE_INTER_NORM-0.634220-
DOCK_SCORE_INTER_NORM-0.431323-
DOCK_SCORE_INTRA2.022620-
DOCK_SCORE_INTRA-0.691709-
DOCK_SCORE_INTRA0.091078-
DOCK_SCORE_INTRA_KCAL0.483095-
DOCK_SCORE_INTRA_KCAL-0.165212-
DOCK_SCORE_INTRA_KCAL0.021754-
DOCK_SCORE_INTRA_NORM0.061291-
DOCK_SCORE_INTRA_NORM-0.020961-
DOCK_SCORE_INTRA_NORM0.002760-
DOCK_SCORE_KCAL-4.379576-
DOCK_SCORE_KCAL-5.164089-
DOCK_SCORE_KCAL-3.377903-
DOCK_SCORE_NORM-0.555649-
DOCK_SCORE_NORM-0.655181-
DOCK_SCORE_NORM-0.428563-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC30H36N3+-
DOCK_SOURCE_FORMULAC30H36N3+-
DOCK_SOURCE_FORMULAC30H36N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.292300-
DOCK_SOURCE_LOGP4.292300-
DOCK_SOURCE_LOGP4.292300-
DOCK_SOURCE_MW438.639000-
DOCK_SOURCE_MW438.639000-
DOCK_SOURCE_MW438.639000-
DOCK_SOURCE_NAMEOSA_Lib_306-
DOCK_SOURCE_NAMEOSA_Lib_306-
DOCK_SOURCE_NAMEOSA_Lib_306-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.570000-
DOCK_SOURCE_TPSA20.570000-
DOCK_SOURCE_TPSA20.570000-
DOCK_STRAIN_DELTA20.151508-
DOCK_STRAIN_DELTA17.140041-
DOCK_STRAIN_DELTA20.960112-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT20-
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
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 3.3582823858518993 -18.3364 13 0.68 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 3.5998424601429524 -21.621 7 0.58 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 4.494472417947578 -14.1426 6 0.75 - Best pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_T13
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
475 3.3582823858518993 -0.616941 -18.3364 2 16 13 0.68 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 20.2 Open pose
478 3.4937308425518196 -0.628419 -20.3356 1 15 13 0.68 0.11 0.14 0.14 - no geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 22.7 Open pose
477 4.898602345503701 -0.609196 -18.4822 3 16 14 0.74 0.22 0.29 0.43 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 20.6 Open pose
476 54.996592074925005 -0.587854 -18.5434 2 14 8 0.42 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
479 55.953030866695514 -0.62625 -21.41 2 16 10 0.53 0.22 0.29 0.29 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
481 56.20225442596341 -0.828682 -26.237 3 24 14 0.74 0.22 0.29 0.29 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
482 56.682071566497484 -0.675647 -21.1412 3 19 13 0.68 0.22 0.29 0.29 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
480 58.682813416572486 -0.756462 -22.4176 3 22 13 0.68 0.11 0.14 0.14 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T16 — T16 12 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
2544 3.5998424601429524 -0.63422 -21.621 3 13 7 0.58 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 17.1 Open pose
2536 4.251899256181943 -0.590245 -19.4107 2 11 7 0.58 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.1 Open pose
2546 4.354748841475786 -0.703428 -22.9119 2 15 7 0.58 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 19.1 Open pose
2545 5.100155008658567 -0.635775 -20.5511 2 14 8 0.67 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 15.0 Open pose
2538 5.566877969899134 -0.657072 -20.4203 3 15 7 0.58 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 22.2 Open pose
2537 5.768973221884116 -0.623028 -19.4651 2 13 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
2543 56.46433203870222 -0.53439 -14.6978 2 12 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2547 56.76627925325019 -0.653437 -18.0666 3 12 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2541 56.98029099825393 -0.610486 -18.6759 3 13 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2540 57.06490453020534 -0.619816 -18.8 1 13 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2539 58.463601576780995 -0.652039 -19.0301 2 14 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2542 58.50409439881647 -0.691139 -22.0963 1 16 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T20 — T20 4 poses · report dockmulti_91311c650f2e_T20
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
1285 4.494472417947578 -0.431323 -14.1426 1 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 21.0 Open pose
1286 4.771583633709363 -0.547616 -17.7869 1 13 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 21.2 Open pose
1288 6.060343174408291 -0.385536 -11.1596 1 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 24.8 Open pose
1287 55.50831909250854 -0.473329 -15.2797 1 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash 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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