FAIRMol

OSA_Lib_150

ID 2538

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: c1ccc([C@H]2C[C@]3([NH+]4CCCC4)CC[NH2+][C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C24H32N2+2 | MW: 348.5340000000001

LogP: 2.1010000000000018 | TPSA: 21.05

HBA/HBD: -/2 | RotB: 3

InChIKey: JAUSJLJIGYRGJQ-SSRSHJHVSA-P

Recognized patterns

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

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2

Ring system

Benzene ×2 Pyrrolidine Cyclohexane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.732656-
DOCK_BASE_INTER_RANK-0.732401-
DOCK_BASE_INTER_RANK-0.773657-
DOCK_BASE_INTER_RANK-0.771030-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.291860-
DOCK_FINAL_RANK2.468137-
DOCK_FINAL_RANK2.266219-
DOCK_FINAL_RANK2.519058-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614246-
DOCK_MAX_CLASH_OVERLAP0.614311-
DOCK_MAX_CLASH_OVERLAP0.614219-
DOCK_MAX_CLASH_OVERLAP0.614153-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.212671-
DOCK_PRE_RANK2.390413-
DOCK_PRE_RANK2.203780-
DOCK_PRE_RANK2.441818-
DOCK_PRIMARY_POSE_ID32404-
DOCK_PRIMARY_POSE_ID36263-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.919800-
DOCK_SCORE-18.865100-
DOCK_SCORE-19.346800-
DOCK_SCORE-19.378500-
DOCK_SCORE_INTER-19.049100-
DOCK_SCORE_INTER-19.042400-
DOCK_SCORE_INTER-20.115100-
DOCK_SCORE_INTER-20.046800-
DOCK_SCORE_INTER_KCAL-4.549801-
DOCK_SCORE_INTER_KCAL-4.548201-
DOCK_SCORE_INTER_KCAL-4.804411-
DOCK_SCORE_INTER_KCAL-4.788098-
DOCK_SCORE_INTER_NORM-0.732656-
DOCK_SCORE_INTER_NORM-0.732401-
DOCK_SCORE_INTER_NORM-0.773657-
DOCK_SCORE_INTER_NORM-0.771030-
DOCK_SCORE_INTRA0.129277-
DOCK_SCORE_INTRA0.177328-
DOCK_SCORE_INTRA0.768241-
DOCK_SCORE_INTRA0.668331-
DOCK_SCORE_INTRA_KCAL0.030877-
DOCK_SCORE_INTRA_KCAL0.042354-
DOCK_SCORE_INTRA_KCAL0.183491-
DOCK_SCORE_INTRA_KCAL0.159628-
DOCK_SCORE_INTRA_NORM0.004972-
DOCK_SCORE_INTRA_NORM0.006820-
DOCK_SCORE_INTRA_NORM0.029548-
DOCK_SCORE_INTRA_NORM0.025705-
DOCK_SCORE_KCAL-4.518919-
DOCK_SCORE_KCAL-4.505854-
DOCK_SCORE_KCAL-4.620906-
DOCK_SCORE_KCAL-4.628477-
DOCK_SCORE_NORM-0.727684-
DOCK_SCORE_NORM-0.725580-
DOCK_SCORE_NORM-0.744109-
DOCK_SCORE_NORM-0.745325-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC24H32N2+2-
DOCK_SOURCE_FORMULAC24H32N2+2-
DOCK_SOURCE_FORMULAC24H32N2+2-
DOCK_SOURCE_FORMULAC24H32N2+2-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.101000-
DOCK_SOURCE_LOGP2.101000-
DOCK_SOURCE_LOGP2.101000-
DOCK_SOURCE_LOGP2.101000-
DOCK_SOURCE_MW348.534000-
DOCK_SOURCE_MW348.534000-
DOCK_SOURCE_MW348.534000-
DOCK_SOURCE_MW348.534000-
DOCK_SOURCE_NAMEOSA_Lib_150-
DOCK_SOURCE_NAMEOSA_Lib_171-
DOCK_SOURCE_NAMEOSA_Lib_150-
DOCK_SOURCE_NAMEOSA_Lib_171-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_STRAIN_DELTA13.319815-
DOCK_STRAIN_DELTA13.295408-
DOCK_STRAIN_DELTA13.040654-
DOCK_STRAIN_DELTA13.287334-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT15-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT16-
EXACT_MASS348.25545186418Da
FORMULAC24H32N2+2-
HBA0-
HBD2-
LOGP2.1010000000000018-
MOL_WEIGHT348.5340000000001g/mol
QED_SCORE0.8477367521846938-
ROTATABLE_BONDS3-
TPSA21.05A^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 16
native pose available
 2.266218802031735 -19.3468 6 0.50 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 16
native pose available
 2.291860055199004 -18.9198 8 0.62 - Best pose
T16 — T16 16 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
1522 2.266218802031735 -0.773657 -19.3468 3 11 6 0.50 - - - - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 13.0 Open pose
1622 2.5190582064468283 -0.77103 -19.3785 3 11 6 0.50 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 13.3 Open pose
1523 2.6702318314567326 -0.760503 -16.3852 3 12 7 0.58 - - - - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.1 Open pose
1524 3.0776384155114167 -0.865963 -22.2821 2 13 9 0.75 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.1 Open pose
1624 3.3358300838665 -0.866021 -22.2621 2 13 9 0.75 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.2 Open pose
1526 3.687805314410015 -0.729862 -18.8325 1 12 8 0.67 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 15.1 Open pose
1620 53.10826473439532 -0.861268 -22.3026 2 13 9 0.75 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.0 Open pose
1520 53.348631129239266 -0.873025 -21.8712 2 13 9 0.75 - - - - no geometry warning; 11 clashes; 6 protein contact clashes Open pose
1623 53.658539951818874 -0.830001 -20.034 2 13 7 0.58 - - - - no geometry warning; 12 clashes; 7 protein contact clashes Open pose
1521 54.5812302026128 -0.955769 -19.0333 3 12 7 0.58 - - - - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
1621 55.17703135547559 -0.927786 -19.0831 3 12 7 0.58 - - - - no geometry warning; 12 clashes; 12 protein contact clashes Open pose
1626 55.204882542423846 -0.73179 -18.8695 3 11 7 0.58 - - - - no geometry warning; 12 clashes; 11 protein contact clashes Open pose
1627 55.0241790153407 -0.810848 -20.9871 2 13 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1527 55.12676283704725 -0.812461 -21.0516 2 13 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1625 56.321055499822556 -0.782852 -19.6116 2 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1525 56.585193191472214 -0.788572 -19.7672 2 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
T15 — T15 16 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
1506 2.291860055199004 -0.732656 -18.9198 3 11 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 13.3 Open pose
1562 2.4681373681330356 -0.732401 -18.8651 3 11 8 0.62 - - - - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 13.3 Open pose
1505 2.477214711394324 -0.684419 -18.4838 1 12 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 13.2 Open pose
1511 2.901585616239031 -0.8264 -21.4342 2 13 8 0.62 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 13.6 Open pose
1563 52.67245955063469 -0.851368 -20.3922 2 13 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 14.7 Open pose
1560 52.89508953169821 -0.920007 -22.9471 2 13 8 0.62 - - - - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.6 Open pose
1507 52.97611672096212 -0.840672 -20.2011 2 13 8 0.62 - - - - no geometry warning; 11 clashes; 5 protein contact clashes Open pose
1504 52.988951420815546 -0.916375 -22.9738 2 13 8 0.62 - - - - no geometry warning; 10 clashes; 6 protein contact clashes Open pose
1564 53.159472641803724 -0.908181 -22.7739 2 13 8 0.62 - - - - no geometry warning; 11 clashes; 6 protein contact clashes Open pose
1561 53.18174984161057 -0.682329 -18.5306 1 12 8 0.62 - - - - no geometry warning; 10 clashes; 5 protein contact clashes Open pose
1565 53.39337924465527 -0.702178 -17.5447 3 13 11 0.85 - - - - no geometry warning; 13 clashes; 4 protein contact clashes Open pose
1508 53.64504837138862 -0.903015 -23.3479 2 13 8 0.62 - - - - no geometry warning; 11 clashes; 7 protein contact clashes Open pose
1509 54.202002838520336 -0.754821 -19.9108 2 12 8 0.62 - - - - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
1567 53.845527985980375 -0.831565 -21.446 2 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1566 55.16580198265493 -0.694603 -17.9268 3 11 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1510 55.94368000549405 -0.677921 -17.1913 2 12 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash 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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