FAIRMol

KB_Leish_46

ID 2309

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (56)
2D structure

SMILES: O=C(C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl

Formula: C24H27Cl2N2O4+ | MW: 478.3960000000003

LogP: 3.6118000000000015 | TPSA: 72.22999999999999

HBA/HBD: 4/3 | RotB: 4

InChIKey: JIJIPXXOLJEYFK-CQLNOVPUSA-O

Recognized patterns

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

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Alcohol Chlorine ×2 Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene ×2 Piperidine Benzodioxole Cyclohexane Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.634565-
DOCK_BASE_INTER_RANK-0.724275-
DOCK_BASE_INTER_RANK-0.866794-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK5.413022-
DOCK_FINAL_RANK4.337500-
DOCK_FINAL_RANK7.001429-
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:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:TYR971-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3741-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.684919-
DOCK_MAX_CLASH_OVERLAP0.643393-
DOCK_MAX_CLASH_OVERLAP0.643378-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.469585-
DOCK_PRE_RANK3.907616-
DOCK_PRE_RANK4.356916-
DOCK_PRIMARY_POSE_ID23379-
DOCK_PRIMARY_POSE_ID28620-
DOCK_PRIMARY_POSE_ID45064-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:ASP330;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:LEU334;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:SER364;C:THR374-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccc2c(c1)OCO2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccc2c(c1)OCO2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccc2c(c1)OCO2)Nc1ccccc1-
DOCK_SCORE-19.499400-
DOCK_SCORE-22.130000-
DOCK_SCORE-23.462200-
DOCK_SCORE_INTER-20.306100-
DOCK_SCORE_INTER-23.176800-
DOCK_SCORE_INTER-27.737400-
DOCK_SCORE_INTER_KCAL-4.850031-
DOCK_SCORE_INTER_KCAL-5.535686-
DOCK_SCORE_INTER_KCAL-6.624967-
DOCK_SCORE_INTER_NORM-0.634565-
DOCK_SCORE_INTER_NORM-0.724275-
DOCK_SCORE_INTER_NORM-0.866794-
DOCK_SCORE_INTRA0.806632-
DOCK_SCORE_INTRA1.046820-
DOCK_SCORE_INTRA4.275160-
DOCK_SCORE_INTRA_KCAL0.192661-
DOCK_SCORE_INTRA_KCAL0.250029-
DOCK_SCORE_INTRA_KCAL1.021105-
DOCK_SCORE_INTRA_NORM0.025207-
DOCK_SCORE_INTRA_NORM0.032713-
DOCK_SCORE_INTRA_NORM0.133599-
DOCK_SCORE_KCAL-4.657354-
DOCK_SCORE_KCAL-5.285662-
DOCK_SCORE_KCAL-5.603853-
DOCK_SCORE_NORM-0.609357-
DOCK_SCORE_NORM-0.691562-
DOCK_SCORE_NORM-0.733195-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC24H27Cl2N2O4+-
DOCK_SOURCE_FORMULAC24H27Cl2N2O4+-
DOCK_SOURCE_FORMULAC24H27Cl2N2O4+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.611800-
DOCK_SOURCE_LOGP3.611800-
DOCK_SOURCE_LOGP3.611800-
DOCK_SOURCE_MW478.396000-
DOCK_SOURCE_MW478.396000-
DOCK_SOURCE_MW478.396000-
DOCK_SOURCE_NAMEKB_Leish_46-
DOCK_SOURCE_NAMEKB_Leish_46-
DOCK_SOURCE_NAMEKB_Leish_46-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA72.230000-
DOCK_SOURCE_TPSA72.230000-
DOCK_SOURCE_TPSA72.230000-
DOCK_STRAIN_DELTA27.723958-
DOCK_STRAIN_DELTA19.164732-
DOCK_STRAIN_DELTA56.075218-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS477.13423912409Da
FORMULAC24H27Cl2N2O4+-
HBA4-
HBD3-
LOGP3.6118000000000015-
MOL_WEIGHT478.3960000000003g/mol
QED_SCORE0.6282071703099046-
ROTATABLE_BONDS4-
TPSA72.22999999999999A^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
T14 T14 dockmulti_91311c650f2e_T14 24
native pose available
 4.337499870889956 -22.13 8 0.53 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 16
native pose available
 5.413022329001562 -19.4994 15 0.94 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 16
native pose available
 7.001428705466642 -23.4622 9 0.33 - Best pose
T14 — T14 24 poses · report dockmulti_91311c650f2e_T14
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
599 4.337499870889956 -0.724275 -22.13 5 15 8 0.53 0.33 0.40 0.40 - no geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 19.2 Open pose
610 4.526123637994048 -0.642097 -21.791 2 16 8 0.53 0.17 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 19.2 Open pose
603 5.269821847293857 -0.604937 -19.4649 2 15 7 0.47 0.17 0.20 0.20 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 29.0 Open pose
594 5.313954019064203 -0.682274 -19.8795 5 16 7 0.47 0.17 0.40 0.40 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 23.1 Open pose
589 5.90138682249954 -0.580859 -18.5005 2 15 7 0.47 0.17 0.20 0.20 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 30.2 Open pose
591 6.2220218565650764 -0.709284 -21.5193 5 15 8 0.53 0.17 0.20 0.20 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 31.2 Open pose
600 54.48332930055673 -0.755389 -25.0477 4 16 8 0.53 0.17 0.20 0.40 - no geometry warning; 11 clashes; 9 protein contact clashes Open pose
597 54.638729752956 -0.573001 -14.7366 3 14 8 0.53 0.17 0.20 0.20 - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
601 55.68737087025028 -0.702713 -25.9223 3 16 9 0.60 0.17 0.20 0.20 - no geometry warning; 11 clashes; 13 protein contact clashes Open pose
596 56.097298997509206 -0.649863 -19.8307 3 16 9 0.60 0.17 0.20 0.20 - no geometry warning; 12 clashes; 14 protein contact clashes Open pose
604 56.198523413423466 -0.619829 -15.9394 4 12 6 0.40 0.17 0.20 0.20 - no geometry warning; 12 clashes; 14 protein contact clashes Open pose
590 55.31631894287717 -0.62638 -22.0398 4 14 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
608 55.688193197714476 -0.695005 -19.7001 3 17 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
607 55.705236789005 -0.70525 -22.0359 3 16 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
605 56.186644228184356 -0.693324 -16.6287 4 14 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
606 56.601919761410414 -0.739873 -23.733 6 14 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
598 56.88387727981651 -0.613166 -19.9667 3 15 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
602 57.409313948813484 -0.736408 -18.1249 6 14 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
595 57.720866903902994 -0.585081 -18.8139 4 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
611 58.08846168241388 -0.646837 -21.5598 4 13 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
609 58.12828774377986 -0.640035 -20.3311 5 13 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
593 58.59854840842443 -0.620713 -23.045 5 13 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
588 59.78922433729085 -0.564365 -16.1293 4 11 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
592 59.956510155667274 -0.685188 -23.6471 5 13 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 4 protein clashes Open pose
T12 — T12 16 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
436 5.413022329001562 -0.634565 -19.4994 6 19 15 0.94 0.33 0.40 0.40 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 27.7 Open pose
431 5.965959586356517 -0.708476 -17.4731 7 13 10 0.62 0.25 0.30 0.30 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 55.2 Open pose
432 6.569936317387828 -0.726155 -23.6034 3 18 14 0.88 0.25 0.30 0.30 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 33.2 Open pose
429 55.53149021175162 -0.73368 -25.0011 4 19 14 0.88 0.25 0.30 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
433 55.66731938446004 -0.894396 -23.8422 5 17 14 0.88 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
426 55.8098860002337 -0.729249 -20.299 7 18 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
427 56.19503974906281 -0.758262 -20.0454 6 15 10 0.62 0.25 0.30 0.30 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
437 56.59684594598556 -0.728475 -19.1942 5 18 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
434 57.83948828802594 -0.632953 -16.1568 4 16 11 0.69 0.08 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
438 57.956991832057646 -0.73659 -23.3483 7 18 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
430 57.95870094105378 -0.729692 -26.6385 3 17 14 0.88 0.25 0.30 0.30 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
440 58.1563851727934 -0.77802 -27.8596 5 17 13 0.81 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
439 58.31653367550333 -0.748769 -18.5375 4 18 14 0.88 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
425 58.683036974706056 -0.797725 -23.251 5 19 14 0.88 0.42 0.50 0.50 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
435 59.997739022052926 -0.709156 -22.3987 6 15 12 0.75 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
428 61.60055917110343 -0.776791 -26.1704 4 18 14 0.88 0.25 0.30 0.30 - yes excluded; geometry warning; 11 clashes; 5 protein clashes Open pose
T19 — T19 16 poses · report dockmulti_91311c650f2e_T19
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
331 7.001428705466642 -0.866794 -23.4622 4 15 9 0.33 0.00 0.20 0.25 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 56.1 Open pose
328 5.424670311837817 -0.727697 -23.7793 3 13 9 0.33 0.00 0.20 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.2 Open pose
334 6.471850777899092 -0.949698 -28.0138 4 18 9 0.33 0.08 0.40 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.8 Open pose
343 55.66333248260847 -0.708219 -21.0204 3 15 11 0.41 0.00 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
339 56.395224448769156 -0.731948 -23.8058 2 12 8 0.30 0.00 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
340 56.62748862132702 -0.884817 -26.4786 3 18 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
337 56.87309161714759 -0.676703 -19.2685 5 15 10 0.37 0.08 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
330 56.95103909994457 -0.752945 -16.6713 6 13 11 0.41 0.00 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
338 57.00483190822135 -0.916195 -28.5254 6 22 8 0.30 0.25 0.60 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
329 57.25165715619845 -0.722459 -16.451 4 19 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
335 57.31705487253757 -0.722594 -24.3748 9 12 10 0.37 0.08 0.40 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
336 58.3865716040863 -0.773083 -22.9017 5 17 10 0.37 0.00 0.20 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
333 58.84333274909605 -0.757924 -22.5082 5 12 9 0.33 0.08 0.40 0.25 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
332 58.855965910330674 -0.902996 -26.3096 2 17 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
341 61.11600007441372 -0.894711 -20.269 5 21 9 0.33 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
342 61.81469212391641 -0.912428 -21.1328 6 21 9 0.33 0.25 0.60 0.50 - yes excluded; geometry warning; 16 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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