FAIRMol

OSA_Lib_136

ID 2223

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+](CCC[N@@H+]2C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1

Formula: C30H46N4+2 | MW: 462.72600000000034

LogP: 1.3833000000000055 | TPSA: 15.360000000000001

HBA/HBD: 2/2 | RotB: 7

InChIKey: SCVCWMQNRRGOPX-LQXRTPQFSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

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

Functional group

Tertiary amine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.404637-
DOCK_BASE_INTER_RANK-0.520457-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK6.249992-
DOCK_FINAL_RANK4.795612-
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:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613933-
DOCK_MAX_CLASH_OVERLAP0.614808-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK5.051536-
DOCK_PRE_RANK3.641224-
DOCK_PRIMARY_POSE_ID21166-
DOCK_PRIMARY_POSE_ID36102-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC(c4ccccc4)C2C[NH+](CCC[NH+]2CCNCC2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC(c4ccccc4)C2C[NH+](CCCN2CC[NH2+]CC2)C3)cc1-
DOCK_SCORE-12.255500-
DOCK_SCORE-13.973900-
DOCK_SCORE_INTER-13.757700-
DOCK_SCORE_INTER-17.695500-
DOCK_SCORE_INTER_KCAL-3.285972-
DOCK_SCORE_INTER_KCAL-4.226499-
DOCK_SCORE_INTER_NORM-0.404637-
DOCK_SCORE_INTER_NORM-0.520457-
DOCK_SCORE_INTRA1.502200-
DOCK_SCORE_INTRA3.721660-
DOCK_SCORE_INTRA_KCAL0.358794-
DOCK_SCORE_INTRA_KCAL0.888904-
DOCK_SCORE_INTRA_NORM0.044182-
DOCK_SCORE_INTRA_NORM0.109461-
DOCK_SCORE_KCAL-2.927177-
DOCK_SCORE_KCAL-3.337610-
DOCK_SCORE_NORM-0.360455-
DOCK_SCORE_NORM-0.410996-
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_T11_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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.383300-
DOCK_SOURCE_LOGP1.383300-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_MW462.726000-
DOCK_SOURCE_NAMEOSA_Lib_136-
DOCK_SOURCE_NAMEOSA_Lib_136-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA15.360000-
DOCK_SOURCE_TPSA15.360000-
DOCK_STRAIN_DELTA31.974268-
DOCK_STRAIN_DELTA31.239811-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT16-
EXACT_MASS462.37115031218Da
FORMULAC30H46N4+2-
HBA2-
HBD2-
LOGP1.3833000000000055-
MOL_WEIGHT462.72600000000034g/mol
QED_SCORE0.6465841831608736-
ROTATABLE_BONDS7-
TPSA15.360000000000001A^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
 4.795612224889422 -13.9739 8 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 6.249992226699254 -12.2555 10 0.56 - 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
1461 4.795612224889422 -0.520457 -13.9739 1 14 8 0.67 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 31.2 Open pose
1456 4.9378539992739885 -0.544844 -17.7014 1 15 10 0.83 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.4 Open pose
1465 5.350957716557449 -0.559598 -16.048 1 15 7 0.58 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.9 Open pose
1468 5.371873553296913 -0.554334 -17.5277 0 17 9 0.75 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 25.2 Open pose
1469 5.506426573142649 -0.52153 -18.5114 0 15 11 0.92 - - - - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 28.2 Open pose
1471 5.656058140431206 -0.546594 -17.6005 1 14 7 0.58 - - - - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 27.8 Open pose
1464 5.7242464944704174 -0.624895 -19.3393 1 17 11 0.92 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 30.4 Open pose
1458 6.118331970297399 -0.668284 -22.0511 1 16 11 0.92 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.9 Open pose
1457 6.312695780285099 -0.54111 -18.3247 0 13 9 0.75 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 34.9 Open pose
1463 54.86929564520802 -0.503586 -13.4117 1 14 9 0.75 - - - - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
1459 55.254598011757686 -0.59144 -17.0936 1 14 6 0.50 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
1470 56.04006921220778 -0.661586 -20.4867 2 16 11 0.92 - - - - no geometry warning; 12 clashes; 14 protein contact clashes Open pose
1462 56.52169220954042 -0.51291 -13.3115 0 16 11 0.92 - - - - no geometry warning; 17 clashes; 12 protein contact clashes Open pose
1467 55.44227887639583 -0.491509 -14.6743 2 14 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1466 56.53585803093609 -0.499718 -16.0723 0 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1460 58.190520073598655 -0.625377 -19.9243 2 12 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_T11
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
650 6.249992226699254 -0.404637 -12.2555 2 10 10 0.56 0.20 0.20 0.25 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 32.0 Open pose
654 6.844027337589967 -0.381424 -13.0593 3 13 12 0.67 0.20 0.20 0.50 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 40.7 Open pose
657 7.449480030285823 -0.594019 -16.6123 1 20 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 42.8 Open pose
656 56.41211112454909 -0.706397 -22.7481 2 22 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
653 56.57992945751253 -0.370431 -11.228 3 12 12 0.67 0.40 0.40 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
651 56.726274883420146 -0.478187 -14.5294 2 12 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
655 58.385814634440194 -0.544596 -14.06 2 14 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
652 58.84780986384382 -0.493027 -14.8414 2 13 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 15 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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