FAIRMol

Z49605060

ID 626

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=S(=O)(c1cccc(/C(O)=N/N=C\c2ccc(O)c(O)c2)c1)N1CCCC1

Formula: C18H19N3O5S | MW: 389.4330000000003

LogP: 2.2210000000000005 | TPSA: 122.78999999999999

HBA/HBD: 6/3 | RotB: 5

InChIKey: CVZIFIINTGFMTB-UNOMPAQXSA-N

Recognized patterns

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

Bio motif

Catechol Proline-like ring Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Phenol ×2 Sulfonamide Imine ×2

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.060940-
DOCK_BASE_INTER_RANK-1.131320-
DOCK_BASE_INTER_RANK-0.981867-
DOCK_BASE_INTER_RANK-0.744168-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.147898-
DOCK_FINAL_RANK5.737447-
DOCK_FINAL_RANK4.206741-
DOCK_FINAL_RANK4.757232-
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:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617413-
DOCK_MAX_CLASH_OVERLAP0.640217-
DOCK_MAX_CLASH_OVERLAP0.616821-
DOCK_MAX_CLASH_OVERLAP0.620350-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK3.640183-
DOCK_PRE_RANK4.320922-
DOCK_PRE_RANK3.704386-
DOCK_PRE_RANK3.388199-
DOCK_PRIMARY_POSE_ID5755-
DOCK_PRIMARY_POSE_ID11417-
DOCK_PRIMARY_POSE_ID24312-
DOCK_PRIMARY_POSE_ID48784-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2ccccc2)c1)N1CCCC1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2ccccc2)c1)N1CCCC1-
DOCK_SCORE-32.634600-
DOCK_SCORE-30.873100-
DOCK_SCORE-22.668100-
DOCK_SCORE-24.237100-
DOCK_SCORE_INTER-28.645400-
DOCK_SCORE_INTER-30.545700-
DOCK_SCORE_INTER-26.510400-
DOCK_SCORE_INTER-20.092500-
DOCK_SCORE_INTER_KCAL-6.841839-
DOCK_SCORE_INTER_KCAL-7.295718-
DOCK_SCORE_INTER_KCAL-6.331903-
DOCK_SCORE_INTER_KCAL-4.799013-
DOCK_SCORE_INTER_NORM-1.060940-
DOCK_SCORE_INTER_NORM-1.131320-
DOCK_SCORE_INTER_NORM-0.981867-
DOCK_SCORE_INTER_NORM-0.744168-
DOCK_SCORE_INTRA-3.989270-
DOCK_SCORE_INTRA-0.327327-
DOCK_SCORE_INTRA3.842260-
DOCK_SCORE_INTRA-4.144580-
DOCK_SCORE_INTRA_KCAL-0.952821-
DOCK_SCORE_INTRA_KCAL-0.078181-
DOCK_SCORE_INTRA_KCAL0.917708-
DOCK_SCORE_INTRA_KCAL-0.989916-
DOCK_SCORE_INTRA_NORM-0.147751-
DOCK_SCORE_INTRA_NORM-0.012123-
DOCK_SCORE_INTRA_NORM0.142306-
DOCK_SCORE_INTRA_NORM-0.153503-
DOCK_SCORE_KCAL-7.794644-
DOCK_SCORE_KCAL-7.373916-
DOCK_SCORE_KCAL-5.414185-
DOCK_SCORE_KCAL-5.788934-
DOCK_SCORE_NORM-1.208690-
DOCK_SCORE_NORM-1.143450-
DOCK_SCORE_NORM-0.839561-
DOCK_SCORE_NORM-0.897671-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC18H19N3O5S-
DOCK_SOURCE_FORMULAC18H19N3O5S-
DOCK_SOURCE_FORMULAC18H19N3O5S-
DOCK_SOURCE_FORMULAC18H19N3O5S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.221000-
DOCK_SOURCE_LOGP2.221000-
DOCK_SOURCE_LOGP1.646200-
DOCK_SOURCE_LOGP2.221000-
DOCK_SOURCE_MW389.433000-
DOCK_SOURCE_MW389.433000-
DOCK_SOURCE_MW389.433000-
DOCK_SOURCE_MW389.433000-
DOCK_SOURCE_NAMEZ49605060-
DOCK_SOURCE_NAMEZ49605060-
DOCK_SOURCE_NAMEZ49605060-
DOCK_SOURCE_NAMEZ49605060-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA122.790000-
DOCK_SOURCE_TPSA122.790000-
DOCK_SOURCE_TPSA119.300000-
DOCK_SOURCE_TPSA122.790000-
DOCK_STRAIN_DELTA37.128589-
DOCK_STRAIN_DELTA35.608748-
DOCK_STRAIN_DELTA20.372596-
DOCK_STRAIN_DELTA34.817231-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT20-
EXACT_MASS389.104541708Da
FORMULAC18H19N3O5S-
HBA6-
HBD3-
LOGP2.2210000000000005-
MOL_WEIGHT389.4330000000003g/mol
QED_SCORE0.31313916041228873-
ROTATABLE_BONDS5-
TPSA122.78999999999999A^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
T12 T12 dockmulti_91311c650f2e_T12 10
native pose available
 4.2067414667746466 -22.6681 15 0.94 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 10
native pose available
 4.7572323917008195 -24.2371 7 0.88 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 10
native pose available
 5.147898269033301 -32.6346 13 0.65 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 5.73744667772116 -30.8731 15 0.79 - Best pose
T12 — T12 10 poses · report dockmulti_91311c650f2e_T12
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
1369 4.2067414667746466 -0.981867 -22.6681 9 18 15 0.94 0.58 0.70 0.70 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 20.4 Open pose
1376 7.113811811465945 -0.959319 -23.7154 10 13 13 0.81 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 37.1 Open pose
1372 7.211360022403535 -0.89247 -24.2441 8 12 12 0.75 0.58 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 15.8 Open pose
1368 7.3063578494846135 -0.979595 -20.8298 9 13 13 0.81 0.58 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 20.6 Open pose
1377 7.682433258561182 -0.97278 -26.5689 12 18 15 0.94 0.42 0.40 0.70 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.2 Open pose
1370 7.7814666906879495 -0.986431 -27.245 10 14 14 0.88 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.8 Open pose
1371 8.762274222805406 -0.955723 -25.8073 11 18 14 0.88 0.33 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.2 Open pose
1375 9.068434884376416 -1.01379 -23.0943 6 18 15 0.94 0.42 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 26.3 Open pose
1373 11.403952809413063 -1.03551 -21.5961 9 18 15 0.94 0.42 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
1374 11.46718422832834 -0.827428 -17.3766 11 19 16 1.00 0.42 0.40 0.50 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 28.0 Open pose
T20 — T20 10 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
1819 4.7572323917008195 -0.744168 -24.2371 5 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 34.8 Open pose
1825 6.130601681038156 -0.61434 -21.0053 7 10 7 0.88 1.00 1.00 1.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 47.5 Open pose
1823 5.035408152499395 -0.678869 -19.9772 5 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 23.3 Open pose
1822 5.5745355184588465 -0.739879 -17.8444 8 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.9 Open pose
1816 5.673900758652186 -0.850416 -19.456 12 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
1820 6.173831864554822 -0.657543 -13.7134 8 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 35.7 Open pose
1817 6.549370517071881 -0.789605 -19.8353 8 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.2 Open pose
1824 6.699420394745864 -0.514093 -17.8951 4 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.1 Open pose
1818 6.783012465613875 -0.649106 -21.28 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1821 7.420027589188007 -0.594101 -14.529 6 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 22.7 Open pose
T03 — T03 10 poses · report dockmulti_91311c650f2e_T03
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
2437 5.147898269033301 -1.06094 -32.6346 3 14 13 0.65 0.43 0.40 0.40 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 37.1 Open pose
2442 6.0486424804734735 -0.794932 -19.5034 4 14 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.3 Open pose
2436 6.127180061691416 -0.940266 -24.6331 3 16 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.7 Open pose
2434 6.130982708603371 -0.829458 -17.1175 4 15 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 22.3 Open pose
2443 6.464614519025771 -0.969669 -32.2107 8 12 11 0.55 0.57 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.6 Open pose
2435 7.433017776140588 -0.987052 -20.1565 5 17 16 0.80 0.43 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.4 Open pose
2439 9.143238928302978 -0.917732 -24.6649 6 12 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.2 Open pose
2441 9.68307304315479 -0.956771 -26.8399 5 16 14 0.70 0.43 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 25.6 Open pose
2438 9.901200860898207 -0.809611 -19.3279 3 13 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 24.9 Open pose
2440 13.20656383768732 -0.780294 -11.3443 3 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 5 protein clashes; high strain Δ 31.8 Open pose
T07 — T07 10 poses · report dockmulti_91311c650f2e_T07
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
979 5.73744667772116 -1.13132 -30.8731 11 18 15 0.79 0.83 0.80 0.80 - no geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 35.6 Open pose
983 6.319641516149942 -0.996616 -25.4921 3 15 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.5 Open pose
981 7.76045287915965 -0.901826 -23.0267 5 15 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
985 10.020070098757985 -1.18816 -36.955 6 14 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.4 Open pose
977 11.177438893279382 -1.28056 -31.9367 8 14 12 0.63 0.50 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
984 11.19428606701474 -1.02116 -31.9133 6 13 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
980 12.965540698242858 -1.15396 -25.8128 6 19 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 23.4 Open pose
976 14.05385730983681 -1.27503 -27.6545 6 21 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 21.1 Open pose
978 15.182778967909266 -1.0563 -29.3728 9 19 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 29.5 Open pose
982 15.325270646122474 -0.955161 -20.4247 6 19 15 0.79 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 5 protein clashes; high strain Δ 22.9 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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